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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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/H91-6640f423/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H91-6640f423/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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -385.278658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.329900 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.145 local terms energy: -114.224121 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -267.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.164114 (E_RNA) where: Base-Base interactions energy: -186.810 where: short stacking energy: -59.040 Base-Backbone interact. energy: 1.207 local terms energy: -94.204815 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -404.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464434 (E_RNA) where: Base-Base interactions energy: -298.106 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.269 local terms energy: -122.089920 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 15.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -396.764602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935797 (E_RNA) where: Base-Base interactions energy: -307.670 where: short stacking energy: -113.031 Base-Backbone interact. energy: 1.400 local terms energy: -94.748466 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -431.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601335 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.223 local terms energy: -122.750455 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.712389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342315 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.937 local terms energy: -91.048543 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 18.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -440.585100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.015135 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.460 local terms energy: -128.949484 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -466.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992074 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.470 local terms energy: -128.072661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -411.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.479585 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.176 local terms energy: -112.683527 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -353.279413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.185533 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.519 local terms energy: -99.585140 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 14.906 (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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -366.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993677 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.169 local terms energy: -112.416082 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -456.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427410 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.556 local terms energy: -125.567189 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.514 (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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839336 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.687 local terms energy: -130.041997 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (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: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -423.870934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.870934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.760976 (E_RNA) where: Base-Base interactions energy: -320.136 where: short stacking energy: -118.908 Base-Backbone interact. energy: -1.097 local terms energy: -112.528712 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 9.890 (S_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: 6 Temperature: 1.250000 Total energy: -346.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.416267 (E_RNA) where: Base-Base interactions energy: -256.896 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.516 local terms energy: -104.004208 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 14.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -427.273643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.219787 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.221 local terms energy: -121.441168 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -482.139135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.139135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783179 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.445 local terms energy: -129.846529 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 13.644 (S_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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -472.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207415 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.275 local terms energy: -120.163488 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -441.361256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.429066 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -121.340 Base-Backbone interact. energy: 0.452 local terms energy: -100.930060 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -432.727707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.727707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214402 (E_RNA) where: Base-Base interactions energy: -303.611 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.463 local terms energy: -136.140488 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 7.487 (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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -430.754341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.525735 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.346 local terms energy: -117.590900 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -37.437 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: 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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -468.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891984 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.102 local terms energy: -127.453105 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953801 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.358 local terms energy: -135.189900 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.902 (S_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: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -430.650265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.650265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.912573 (E_RNA) where: Base-Base interactions energy: -326.045 where: short stacking energy: -123.202 Base-Backbone interact. energy: -0.518 local terms energy: -109.645086 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -437.451844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.408179 (E_RNA) where: Base-Base interactions energy: -319.908 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.355 local terms energy: -125.144988 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -450.779898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.571705 (E_RNA) where: Base-Base interactions energy: -328.237 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.174 local terms energy: -126.159955 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -411.788979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.788979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.047465 (E_RNA) where: Base-Base interactions energy: -309.390 where: short stacking energy: -115.624 Base-Backbone interact. energy: 1.480 local terms energy: -118.137757 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -478.317777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.317777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491650 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.628 local terms energy: -140.262297 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 12.174 (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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315340 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.546 local terms energy: -138.822192 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (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: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -468.318602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956948 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.706 local terms energy: -118.931420 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -457.163509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.163509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728902 (E_RNA) where: Base-Base interactions energy: -326.330 where: short stacking energy: -128.053 Base-Backbone interact. energy: 0.399 local terms energy: -140.798377 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -441.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.087713 (E_RNA) where: Base-Base interactions energy: -328.143 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.012 local terms energy: -116.933224 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -403.300132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.300132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.912382 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.065 local terms energy: -107.864654 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -503.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261482 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.772 local terms energy: -141.083206 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -472.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562750 (E_RNA) where: Base-Base interactions energy: -342.364 where: short stacking energy: -132.811 Base-Backbone interact. energy: 0.886 local terms energy: -142.084537 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 11.448 (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: 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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -500.730918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.730918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176645 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.601 local terms energy: -140.564845 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -463.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960994 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -137.879 Base-Backbone interact. energy: -1.025 local terms energy: -110.673636 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -415.677836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.677836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.251831 (E_RNA) where: Base-Base interactions energy: -306.427 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.758 local terms energy: -115.066885 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -445.386320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296807 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -124.516 Base-Backbone interact. energy: 0.021 local terms energy: -107.712015 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -37.008 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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -508.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365258 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.639 local terms energy: -142.848323 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 5.769 (S_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: -456.742277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.742277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914545 (E_RNA) where: Base-Base interactions energy: -331.014 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.688 local terms energy: -139.588428 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 13.172 (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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -505.465331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.817147 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.463 local terms energy: -139.091564 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -467.365970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.365970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.728120 (E_RNA) where: Base-Base interactions energy: -354.369 where: short stacking energy: -136.469 Base-Backbone interact. energy: 0.130 local terms energy: -122.589330 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -441.670010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.670010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.764334 (E_RNA) where: Base-Base interactions energy: -320.649 where: short stacking energy: -113.112 Base-Backbone interact. energy: -0.222 local terms energy: -124.893975 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -453.585483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.585483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.347670 (E_RNA) where: Base-Base interactions energy: -356.457 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.068 local terms energy: -103.823272 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -492.063792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421160 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.594 local terms energy: -138.718683 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 10.357 (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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -510.240873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.240873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.953620 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.863 local terms energy: -140.645549 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -452.610422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.610422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180519 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -118.245 Base-Backbone interact. energy: 0.317 local terms energy: -143.050315 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 14.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -511.855039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.855039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.005520 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.488 local terms energy: -121.442279 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -482.245660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.245660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.743130 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.404 local terms energy: -135.627079 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -448.386375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.386375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.833664 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -115.979 Base-Backbone interact. energy: 0.832 local terms energy: -126.830203 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -442.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786629 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.134 local terms energy: -126.077630 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -449.246664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.246664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.742440 (E_RNA) where: Base-Base interactions energy: -322.551 where: short stacking energy: -128.340 Base-Backbone interact. energy: -0.251 local terms energy: -134.940048 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -529.588464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.588464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.607495 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.928 local terms energy: -143.328502 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -40.334 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: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -488.249323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.249323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601524 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.096 local terms energy: -141.840592 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -529.783457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.783457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258160 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -149.451 Base-Backbone interact. energy: 3.053 local terms energy: -126.927472 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.095005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.095005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.215715 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -135.474 Base-Backbone interact. energy: -1.624 local terms energy: -117.412801 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -495.786857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.786857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.237587 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.460 local terms energy: -131.917898 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -450.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.343216 (E_RNA) where: Base-Base interactions energy: -330.517 where: short stacking energy: -117.370 Base-Backbone interact. energy: 0.094 local terms energy: -123.919649 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -471.694093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.279417 (E_RNA) where: Base-Base interactions energy: -352.324 where: short stacking energy: -123.860 Base-Backbone interact. energy: -1.662 local terms energy: -125.293907 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.674377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.674377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.537827 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.392 local terms energy: -148.210772 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 4.863 (S_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: 14 Temperature: 1.000000 Total energy: -539.324134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163877 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.210 local terms energy: -146.237503 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 1.840 (S_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: -478.151018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340057 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.548 local terms energy: -122.044133 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -489.859128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.859128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766977 (E_RNA) where: Base-Base interactions energy: -362.277 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.705 local terms energy: -135.784545 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 8.908 (S_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: -464.125747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.175283 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -130.187 Base-Backbone interact. energy: -1.902 local terms energy: -137.186173 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -484.844917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.992408 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.390 local terms energy: -140.368470 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 7.147 (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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -442.429511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.429511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.707819 (E_RNA) where: Base-Base interactions energy: -329.209 where: short stacking energy: -115.313 Base-Backbone interact. energy: 0.231 local terms energy: -119.729520 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -461.478074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.478074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.960793 (E_RNA) where: Base-Base interactions energy: -351.480 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.603 local terms energy: -120.877125 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 11.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -347.436082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.436082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.732142 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.569 local terms energy: -93.141698 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 7.296 (S_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: 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -550.120416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323469 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.662 local terms energy: -156.209698 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -517.530746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.530746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.500999 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.227 local terms energy: -150.626292 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 4.970 (S_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: 15 Temperature: 1.050000 Total energy: -498.218293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.218293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.117273 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.655 local terms energy: -140.444886 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027808 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.395 local terms energy: -122.269195 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -490.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908017 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -132.252 Base-Backbone interact. energy: 0.696 local terms energy: -140.875193 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.142 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -437.109775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.109775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778688 (E_RNA) where: Base-Base interactions energy: -310.929 where: short stacking energy: -116.644 Base-Backbone interact. energy: -1.270 local terms energy: -138.579760 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -439.968240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.968240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.465290 (E_RNA) where: Base-Base interactions energy: -327.134 where: short stacking energy: -130.804 Base-Backbone interact. energy: 0.202 local terms energy: -117.533873 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -453.834710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.834710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.992914 (E_RNA) where: Base-Base interactions energy: -336.517 where: short stacking energy: -115.359 Base-Backbone interact. energy: -0.161 local terms energy: -121.314425 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -332.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.219320 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.822 local terms energy: -103.782316 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -567.320481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698802 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.155 local terms energy: -146.227547 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -517.528119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.528119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149224 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.670 local terms energy: -138.265120 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 10.621 (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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -499.984202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.984202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880693 (E_RNA) where: Base-Base interactions energy: -372.436 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.529 local terms energy: -130.915727 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -41.789 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -487.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727045 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.093 local terms energy: -126.925108 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 4.887 (S_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: -469.298665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347998 (E_RNA) where: Base-Base interactions energy: -344.817 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.339 local terms energy: -135.824266 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -464.973770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.973770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.679365 (E_RNA) where: Base-Base interactions energy: -331.346 where: short stacking energy: -129.302 Base-Backbone interact. energy: 0.172 local terms energy: -138.505406 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -417.048626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147166 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.285 local terms energy: -108.858972 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 12.099 (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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -474.058877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.058877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.774977 (E_RNA) where: Base-Base interactions energy: -355.577 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.804 local terms energy: -129.394152 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 11.716 (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: 16 Temperature: 1.350000 Total energy: -299.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.138932 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -79.526 Base-Backbone interact. energy: -1.829 local terms energy: -97.736750 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 19.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -575.066123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.302709 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.227 local terms energy: -151.924401 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.913391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.716022 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.431 local terms energy: -139.480841 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -520.225056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884515 (E_RNA) where: Base-Base interactions energy: -379.857 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.708 local terms energy: -147.320317 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -505.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097717 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.093 local terms energy: -134.766932 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -489.315378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.976340 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.457 local terms energy: -127.287822 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -468.255316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.255316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.148782 (E_RNA) where: Base-Base interactions energy: -350.019 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.145 local terms energy: -121.984967 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -463.805913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.805913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.241349 (E_RNA) where: Base-Base interactions energy: -344.033 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.606 local terms energy: -130.166095 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -474.780321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.780321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.486836 (E_RNA) where: Base-Base interactions energy: -351.006 where: short stacking energy: -136.009 Base-Backbone interact. energy: -1.087 local terms energy: -132.393902 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 9.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -414.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.211137 (E_RNA) where: Base-Base interactions energy: -314.997 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.868 local terms energy: -114.346705 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -361.517150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.517150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388409 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.761 local terms energy: -109.688919 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -565.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857254 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.914 local terms energy: -144.591150 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.133253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031217 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.468 local terms energy: -148.554675 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.895913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750690 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.822 local terms energy: -138.463561 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -484.021650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.021650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.901101 (E_RNA) where: Base-Base interactions energy: -359.926 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.041 local terms energy: -132.934350 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -475.426296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.426296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.090220 (E_RNA) where: Base-Base interactions energy: -343.018 where: short stacking energy: -127.339 Base-Backbone interact. energy: 3.376 local terms energy: -141.448061 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -466.849881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.849881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.793892 (E_RNA) where: Base-Base interactions energy: -341.016 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.103 local terms energy: -132.675586 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -467.170193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.157732 (E_RNA) where: Base-Base interactions energy: -344.382 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.396 local terms energy: -132.379829 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -482.739728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.739728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671562 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.847 local terms energy: -121.446214 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -378.326612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.788976 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -110.272 Base-Backbone interact. energy: -1.288 local terms energy: -105.515054 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 15.462 (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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -392.185643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.678190 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.552 local terms energy: -101.322887 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -4.570 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -583.762920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052867 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.143 local terms energy: -153.748720 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -548.683234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.683234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883084 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.635 local terms energy: -154.650138 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -529.878062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.878062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.757448 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -144.633 Base-Backbone interact. energy: -1.497 local terms energy: -146.515864 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -478.012823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822609 (E_RNA) where: Base-Base interactions energy: -357.183 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.181 local terms energy: -127.458487 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -488.188576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.188576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622778 (E_RNA) where: Base-Base interactions energy: -360.313 where: short stacking energy: -129.076 Base-Backbone interact. energy: -0.672 local terms energy: -131.638315 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 4.434 (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: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -460.535386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.535386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.590962 (E_RNA) where: Base-Base interactions energy: -341.517 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.643 local terms energy: -127.430526 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 9.056 (S_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: 19 Temperature: 1.200000 Total energy: -461.606905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.606905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.514777 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.731 local terms energy: -108.292055 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -481.452906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.452906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018244 (E_RNA) where: Base-Base interactions energy: -364.142 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.251 local terms energy: -126.625360 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -360.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531090 (E_RNA) where: Base-Base interactions energy: -272.698 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.821 local terms energy: -106.012984 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 18.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -393.567346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.837910 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -113.841 Base-Backbone interact. energy: -0.174 local terms energy: -108.058386 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 19.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -571.720419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884045 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.160 local terms energy: -150.075541 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -545.764897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634415 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -147.334 Base-Backbone interact. energy: 0.519 local terms energy: -154.609984 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -515.655176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.655176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324054 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.980 local terms energy: -147.330434 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -480.684331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.684331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.806455 (E_RNA) where: Base-Base interactions energy: -352.092 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.088 local terms energy: -134.626288 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -32.355 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -476.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.630544 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -133.222 Base-Backbone interact. energy: 1.034 local terms energy: -130.426781 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -472.546478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.546478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.745092 (E_RNA) where: Base-Base interactions energy: -352.646 where: short stacking energy: -132.762 Base-Backbone interact. energy: 2.523 local terms energy: -130.622895 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 8.199 (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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -487.316348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.316348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.941361 (E_RNA) where: Base-Base interactions energy: -364.264 where: short stacking energy: -132.124 Base-Backbone interact. energy: -0.183 local terms energy: -130.494231 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -457.367352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.367352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.926842 (E_RNA) where: Base-Base interactions energy: -343.808 where: short stacking energy: -129.868 Base-Backbone interact. energy: -1.212 local terms energy: -120.905967 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -427.758004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.758004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.826546 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -128.267 Base-Backbone interact. energy: -0.590 local terms energy: -114.285465 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -375.078667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.078667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.793857 (E_RNA) where: Base-Base interactions energy: -278.366 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.752 local terms energy: -113.675556 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 17.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -580.877588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379200 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.126 local terms energy: -151.219354 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -540.872826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.196578 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -143.363 Base-Backbone interact. energy: -1.224 local terms energy: -141.742904 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -511.035973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.035973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.127091 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -137.670 Base-Backbone interact. energy: -1.262 local terms energy: -137.753470 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -491.354807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.082397 (E_RNA) where: Base-Base interactions energy: -360.378 where: short stacking energy: -140.284 Base-Backbone interact. energy: 0.052 local terms energy: -137.756215 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 6.728 (S_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: 21 Temperature: 1.100000 Total energy: -476.576826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276443 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -141.078 Base-Backbone interact. energy: 1.726 local terms energy: -127.830008 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -495.753400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.753400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.455166 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -134.320 Base-Backbone interact. energy: -0.441 local terms energy: -135.261295 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -466.121837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.121837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.046327 (E_RNA) where: Base-Base interactions energy: -343.579 where: short stacking energy: -128.490 Base-Backbone interact. energy: 2.813 local terms energy: -132.280506 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -438.841384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.841384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418510 (E_RNA) where: Base-Base interactions energy: -321.988 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.942 local terms energy: -126.487900 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 10.577 (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: 21 Temperature: 1.300000 Total energy: -438.499936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.499936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.058889 (E_RNA) where: Base-Base interactions energy: -315.153 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.337 local terms energy: -132.568288 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -358.025278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.025278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.464716 (E_RNA) where: Base-Base interactions energy: -270.097 where: short stacking energy: -107.237 Base-Backbone interact. energy: 0.232 local terms energy: -109.600301 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 21.439 (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: 22 Temperature: 0.900000 Total energy: -586.213738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381465 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.501 local terms energy: -147.972054 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -537.077260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.077260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.798977 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.684 local terms energy: -145.992279 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -513.376214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.376214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960269 (E_RNA) where: Base-Base interactions energy: -369.986 where: short stacking energy: -140.462 Base-Backbone interact. energy: -1.588 local terms energy: -148.385868 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -480.462072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.462072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.346493 (E_RNA) where: Base-Base interactions energy: -353.841 where: short stacking energy: -132.940 Base-Backbone interact. energy: 3.500 local terms energy: -135.005127 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 4.884 (S_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: 22 Temperature: 1.100000 Total energy: -501.992182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.992182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.122714 (E_RNA) where: Base-Base interactions energy: -374.318 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.472 local terms energy: -136.332947 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -473.968606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.385513 (E_RNA) where: Base-Base interactions energy: -341.324 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.011 local terms energy: -137.050432 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -34.443 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -429.208630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.208630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.622371 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -128.476 Base-Backbone interact. energy: 0.410 local terms energy: -114.035085 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 13.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -446.919540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.919540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.827232 (E_RNA) where: Base-Base interactions energy: -336.728 where: short stacking energy: -121.501 Base-Backbone interact. energy: 1.290 local terms energy: -115.389166 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -439.046086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.046086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.514371 (E_RNA) where: Base-Base interactions energy: -324.059 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.802 local terms energy: -123.653359 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -346.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.773939 (E_RNA) where: Base-Base interactions energy: -250.190 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.845 local terms energy: -113.739131 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 17.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -591.658009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131625 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.317 local terms energy: -153.157938 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -46.044 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -518.636536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.712663 (E_RNA) where: Base-Base interactions energy: -384.493 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.552 local terms energy: -142.667761 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 9.076 (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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -538.344056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520084 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.632 local terms energy: -137.296033 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -517.977740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.977740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.694482 (E_RNA) where: Base-Base interactions energy: -385.664 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.634 local terms energy: -143.395580 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -483.732531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.732531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.164405 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.845 local terms energy: -127.435885 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -458.859345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.289079 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.936 local terms energy: -127.826574 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 14.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -452.366428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.366428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.995234 (E_RNA) where: Base-Base interactions energy: -343.067 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.191 local terms energy: -113.736921 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -410.972821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.972821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.560738 (E_RNA) where: Base-Base interactions energy: -303.673 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.702 local terms energy: -117.185172 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -448.136588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.136588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.462240 (E_RNA) where: Base-Base interactions energy: -335.617 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.400 local terms energy: -117.445546 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 5.326 (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: 23 Temperature: 1.350000 Total energy: -354.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317144 (E_RNA) where: Base-Base interactions energy: -262.126 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.758 local terms energy: -109.433474 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -578.696156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919595 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.712 local terms energy: -151.680487 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -528.521578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.521578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.336912 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -144.108 Base-Backbone interact. energy: -1.365 local terms energy: -146.020073 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -514.672877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.672877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.425825 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.411 local terms energy: -144.471360 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -535.378872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.378872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894089 (E_RNA) where: Base-Base interactions energy: -392.071 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.604 local terms energy: -144.218373 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -476.802263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.558719 (E_RNA) where: Base-Base interactions energy: -350.099 where: short stacking energy: -138.941 Base-Backbone interact. energy: -1.217 local terms energy: -135.600573 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -472.888067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.888067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.417634 (E_RNA) where: Base-Base interactions energy: -330.517 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.951 local terms energy: -145.948703 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -462.685798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.685798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.744065 (E_RNA) where: Base-Base interactions energy: -337.680 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.209 local terms energy: -126.855222 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -440.935951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.935951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.751880 (E_RNA) where: Base-Base interactions energy: -331.301 where: short stacking energy: -126.171 Base-Backbone interact. energy: 0.004 local terms energy: -113.454577 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -446.582906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.582906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.893109 (E_RNA) where: Base-Base interactions energy: -333.279 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.574 local terms energy: -122.040590 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -340.181422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.961036 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -103.810 Base-Backbone interact. energy: -0.782 local terms energy: -102.856340 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 23.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -581.747835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949325 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.594 local terms energy: -148.888648 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -537.450010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.450010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.669968 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -148.899 Base-Backbone interact. energy: -1.106 local terms energy: -146.671489 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 2.220 (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: 25 Temperature: 1.000000 Total energy: -524.950313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.950313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.968941 (E_RNA) where: Base-Base interactions energy: -381.199 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.194 local terms energy: -147.575638 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -480.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.601280 (E_RNA) where: Base-Base interactions energy: -355.580 where: short stacking energy: -136.956 Base-Backbone interact. energy: 0.321 local terms energy: -133.342607 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -509.741935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.741935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978384 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.439 local terms energy: -139.384650 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -500.017099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.017099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.830728 (E_RNA) where: Base-Base interactions energy: -367.577 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.210 local terms energy: -136.043776 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -481.213227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.213227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.018080 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -126.441 Base-Backbone interact. energy: 1.659 local terms energy: -136.709097 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -465.694693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.694693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.542049 (E_RNA) where: Base-Base interactions energy: -345.952 where: short stacking energy: -124.732 Base-Backbone interact. energy: 0.157 local terms energy: -131.747167 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 11.847 (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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -421.284368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.284368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.242097 (E_RNA) where: Base-Base interactions energy: -312.133 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.765 local terms energy: -114.344792 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -351.702728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.994958 (E_RNA) where: Base-Base interactions energy: -253.511 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.661 local terms energy: -116.823311 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 19.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -580.470237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549595 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.359 local terms energy: -161.234337 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -540.920526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.920526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972815 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.914 local terms energy: -152.485585 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -519.202204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.202204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.905443 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.536 local terms energy: -140.131524 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -479.157618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.157618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946367 (E_RNA) where: Base-Base interactions energy: -347.838 where: short stacking energy: -129.635 Base-Backbone interact. energy: -0.896 local terms energy: -136.212029 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -497.157972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.157972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.982990 (E_RNA) where: Base-Base interactions energy: -374.556 where: short stacking energy: -134.006 Base-Backbone interact. energy: 0.380 local terms energy: -124.807028 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -34.934 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -501.960710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.960710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.558599 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.615 local terms energy: -141.154674 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -488.697330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.697330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508130 (E_RNA) where: Base-Base interactions energy: -359.163 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.058 local terms energy: -133.287371 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -440.949299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.949299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.265211 (E_RNA) where: Base-Base interactions energy: -327.412 where: short stacking energy: -118.705 Base-Backbone interact. energy: 0.166 local terms energy: -117.019775 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -439.140322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.140322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.661350 (E_RNA) where: Base-Base interactions energy: -304.664 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.519 local terms energy: -140.477690 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 6.521 (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: 26 Temperature: 1.350000 Total energy: -311.651256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.651256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.655132 (E_RNA) where: Base-Base interactions energy: -224.293 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.781 local terms energy: -100.580765 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 14.004 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -584.449689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.449689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839800 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.264 local terms energy: -156.035312 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -535.273922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.273922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.825035 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.520 local terms energy: -141.717453 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -528.287785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.931133 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.050 local terms energy: -142.933085 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -521.833393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045272 (E_RNA) where: Base-Base interactions energy: -380.961 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.543 local terms energy: -143.540812 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 3.212 (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: 27 Temperature: 1.100000 Total energy: -480.412768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.412768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.376391 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -132.015 Base-Backbone interact. energy: 0.272 local terms energy: -138.870576 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 7.964 (S_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: -498.271122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.271122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222024 (E_RNA) where: Base-Base interactions energy: -362.855 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.484 local terms energy: -138.883027 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -39.075 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: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -475.796626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.796626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.344229 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -140.653 Base-Backbone interact. energy: 1.914 local terms energy: -134.182571 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -445.672459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.672459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.085525 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -123.089 Base-Backbone interact. energy: -0.061 local terms energy: -130.759762 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -433.831128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.831128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.399701 (E_RNA) where: Base-Base interactions energy: -339.978 where: short stacking energy: -127.172 Base-Backbone interact. energy: 2.396 local terms energy: -99.818118 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -309.945957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317456 (E_RNA) where: Base-Base interactions energy: -226.064 where: short stacking energy: -95.971 Base-Backbone interact. energy: -1.109 local terms energy: -98.143952 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 15.371 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -582.732930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131849 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.470 local terms energy: -151.620741 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -558.191092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343320 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -156.876 Base-Backbone interact. energy: -1.353 local terms energy: -158.559514 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -533.225912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.225912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985542 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -145.630 Base-Backbone interact. energy: 0.628 local terms energy: -141.056883 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -528.692919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.692919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.634398 (E_RNA) where: Base-Base interactions energy: -382.094 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.997 local terms energy: -148.761783 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -508.377292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.377292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.163847 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -144.519 Base-Backbone interact. energy: -1.395 local terms energy: -132.866362 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -490.282862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.423658 (E_RNA) where: Base-Base interactions energy: -362.613 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.115 local terms energy: -130.695242 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -448.975787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.975787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.408493 (E_RNA) where: Base-Base interactions energy: -339.522 where: short stacking energy: -126.145 Base-Backbone interact. energy: 0.872 local terms energy: -114.758312 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -473.163480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.163480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.487848 (E_RNA) where: Base-Base interactions energy: -352.051 where: short stacking energy: -133.856 Base-Backbone interact. energy: 0.506 local terms energy: -124.942912 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -426.439391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.439391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.140233 (E_RNA) where: Base-Base interactions energy: -318.694 where: short stacking energy: -119.894 Base-Backbone interact. energy: 6.169 local terms energy: -123.615316 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 9.701 (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: 28 Temperature: 1.350000 Total energy: -375.003735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.003735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219653 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.427 local terms energy: -109.676608 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -581.045633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691222 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.312 local terms energy: -150.854025 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -43.023 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -552.358702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286998 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -153.631 Base-Backbone interact. energy: -1.295 local terms energy: -152.479524 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 3.928 (S_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: 29 Temperature: 1.000000 Total energy: -541.548892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.548892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305924 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.391 local terms energy: -145.087880 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 3.757 (S_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: 29 Temperature: 1.050000 Total energy: -533.530110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.972861 (E_RNA) where: Base-Base interactions energy: -402.343 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.519 local terms energy: -134.111118 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -517.102793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.102793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.647803 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.380 local terms energy: -135.174595 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 1.545 (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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -509.345484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.460953 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -138.476 Base-Backbone interact. energy: 0.416 local terms energy: -141.154849 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -472.005415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.179963 (E_RNA) where: Base-Base interactions energy: -344.166 where: short stacking energy: -120.195 Base-Backbone interact. energy: 5.459 local terms energy: -137.473169 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -501.936982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.936982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.736092 (E_RNA) where: Base-Base interactions energy: -373.547 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.772 local terms energy: -131.416854 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 3.799 (S_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: 29 Temperature: 1.300000 Total energy: -465.917894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.917894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.775317 (E_RNA) where: Base-Base interactions energy: -344.681 where: short stacking energy: -131.292 Base-Backbone interact. energy: -0.149 local terms energy: -123.945017 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -365.145071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.145071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.526918 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.985 local terms energy: -113.138018 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 11.382 (S_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: 30 Temperature: 0.900000 Total energy: -592.407390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.407390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.475013 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.206 local terms energy: -159.095709 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -46.731 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -558.022416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.022416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068692 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.240 local terms energy: -143.436744 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 4.046 (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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -538.806083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.806083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.230836 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.547 local terms energy: -147.074313 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 1.425 (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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -540.416807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.416807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.606108 (E_RNA) where: Base-Base interactions energy: -388.623 where: short stacking energy: -137.442 Base-Backbone interact. energy: 0.336 local terms energy: -155.319288 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -38.133 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -515.004077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.004077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895410 (E_RNA) where: Base-Base interactions energy: -380.915 where: short stacking energy: -146.393 Base-Backbone interact. energy: -1.077 local terms energy: -135.903375 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -39.404 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -509.639835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.639835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.705261 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -150.143 Base-Backbone interact. energy: 3.748 local terms energy: -135.903727 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -510.439644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.439644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927695 (E_RNA) where: Base-Base interactions energy: -368.960 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.184 local terms energy: -145.783487 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -451.843730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.843730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.390013 (E_RNA) where: Base-Base interactions energy: -346.507 where: short stacking energy: -130.014 Base-Backbone interact. energy: -0.027 local terms energy: -108.855730 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -456.590134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.590134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.385410 (E_RNA) where: Base-Base interactions energy: -340.416 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.260 local terms energy: -117.709609 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -369.099348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.099348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.421011 (E_RNA) where: Base-Base interactions energy: -278.966 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.800 local terms energy: -100.655432 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -585.190443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.190443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371521 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.292 local terms energy: -160.873948 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -551.425138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362215 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.815 local terms energy: -155.348105 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -543.969842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.969842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631983 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.121 local terms energy: -141.019194 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -524.376319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358365 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.016 local terms energy: -146.181486 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -533.770448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.770448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.331573 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -140.124 Base-Backbone interact. energy: 1.413 local terms energy: -163.422171 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 3.561 (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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -506.558000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.558000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.192925 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -147.134 Base-Backbone interact. energy: 0.837 local terms energy: -131.991826 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.635 (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: 31 Temperature: 1.200000 Total energy: -511.851872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.851872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.724238 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.085 local terms energy: -130.485047 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -474.548903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.548903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.765789 (E_RNA) where: Base-Base interactions energy: -346.686 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.071 local terms energy: -130.008568 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -442.943077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.943077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.033687 (E_RNA) where: Base-Base interactions energy: -317.197 where: short stacking energy: -116.587 Base-Backbone interact. energy: -0.621 local terms energy: -129.216388 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 4.091 (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: 31 Temperature: 1.350000 Total energy: -419.559690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.559690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.013778 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.429 local terms energy: -109.323864 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -584.467326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702011 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.002 local terms energy: -155.408097 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -43.696 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -546.624416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798306 (E_RNA) where: Base-Base interactions energy: -388.712 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.424 local terms energy: -159.661699 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 2.174 (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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -549.606252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941825 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.375 local terms energy: -147.306180 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -525.948286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.948286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.329004 (E_RNA) where: Base-Base interactions energy: -395.010 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.278 local terms energy: -133.230633 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -511.613975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.613975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.648618 (E_RNA) where: Base-Base interactions energy: -377.140 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.205 local terms energy: -137.304059 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -520.039650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.039650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469649 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.493 local terms energy: -137.027721 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -509.594537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.594537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.434104 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -134.521 Base-Backbone interact. energy: -0.045 local terms energy: -141.621521 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -473.302019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.302019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.955871 (E_RNA) where: Base-Base interactions energy: -343.981 where: short stacking energy: -123.632 Base-Backbone interact. energy: 0.272 local terms energy: -131.247160 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -435.717650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.717650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.020007 (E_RNA) where: Base-Base interactions energy: -320.397 where: short stacking energy: -106.879 Base-Backbone interact. energy: 0.936 local terms energy: -119.558921 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -402.142357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.142357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.329456 (E_RNA) where: Base-Base interactions energy: -300.072 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.606 local terms energy: -112.650889 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -585.876712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.876712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.353050 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.018 local terms energy: -164.166906 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -46.169 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -550.068230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.068230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040727 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -153.801 Base-Backbone interact. energy: 2.001 local terms energy: -141.684597 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -538.136678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.136678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.804622 (E_RNA) where: Base-Base interactions energy: -401.317 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.537 local terms energy: -136.951102 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -529.876091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717782 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.238 local terms energy: -141.940692 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 1.842 (S_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: 33 Temperature: 1.100000 Total energy: -518.080475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.932130 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -143.988 Base-Backbone interact. energy: 1.451 local terms energy: -132.858578 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -524.229212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.917388 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.023 local terms energy: -138.027934 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -517.522222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.522222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.440193 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -134.477 Base-Backbone interact. energy: 1.680 local terms energy: -140.992084 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -470.506215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.506215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.430021 (E_RNA) where: Base-Base interactions energy: -354.575 where: short stacking energy: -133.035 Base-Backbone interact. energy: 3.222 local terms energy: -122.076954 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -436.267932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.267932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.927596 (E_RNA) where: Base-Base interactions energy: -322.019 where: short stacking energy: -121.758 Base-Backbone interact. energy: 0.449 local terms energy: -117.358325 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -421.402856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.402856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.193365 (E_RNA) where: Base-Base interactions energy: -321.586 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.683 local terms energy: -112.313395 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 12.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -592.213148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.336030 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.600 local terms energy: -159.699029 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.304 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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -539.113587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633284 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -144.730 Base-Backbone interact. energy: -0.106 local terms energy: -148.696639 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -555.379194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.379194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276488 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.269 local terms energy: -150.316113 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -550.428885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695458 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -152.955 Base-Backbone interact. energy: -1.019 local terms energy: -147.222742 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 2.267 (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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -535.659318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.291761 (E_RNA) where: Base-Base interactions energy: -391.604 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.313 local terms energy: -144.375394 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -43.415 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: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -519.085423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.085423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.181332 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.244 local terms energy: -135.537631 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -520.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.163231 (E_RNA) where: Base-Base interactions energy: -384.229 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.468 local terms energy: -137.465929 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -458.134175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.134175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.356426 (E_RNA) where: Base-Base interactions energy: -350.395 where: short stacking energy: -129.380 Base-Backbone interact. energy: 0.566 local terms energy: -111.527568 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -438.018081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.018081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.501060 (E_RNA) where: Base-Base interactions energy: -319.778 where: short stacking energy: -127.134 Base-Backbone interact. energy: -0.099 local terms energy: -132.623624 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 14.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -421.840710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.840710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.006036 (E_RNA) where: Base-Base interactions energy: -317.030 where: short stacking energy: -114.072 Base-Backbone interact. energy: -0.109 local terms energy: -111.866846 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -598.567778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643227 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.004 local terms energy: -165.016405 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -553.785164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630522 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.001 local terms energy: -147.373459 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -556.280099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.280099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845591 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -164.064 Base-Backbone interact. energy: 0.129 local terms energy: -145.771725 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -524.707070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.707070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.034409 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -137.015 Base-Backbone interact. energy: -0.215 local terms energy: -136.904761 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -546.319923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.319923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775766 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -149.963 Base-Backbone interact. energy: 1.464 local terms energy: -147.149493 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -508.650837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.650837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.973775 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.175 local terms energy: -134.812494 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -506.287121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.287121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834459 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -136.661 Base-Backbone interact. energy: 0.269 local terms energy: -124.047431 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -37.780 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -450.381518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.381518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.572051 (E_RNA) where: Base-Base interactions energy: -330.836 where: short stacking energy: -123.168 Base-Backbone interact. energy: -1.029 local terms energy: -124.707277 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 6.191 (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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -454.019864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.019864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.270609 (E_RNA) where: Base-Base interactions energy: -331.734 where: short stacking energy: -124.530 Base-Backbone interact. energy: 2.830 local terms energy: -130.366801 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -437.231277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.231277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.123892 (E_RNA) where: Base-Base interactions energy: -316.384 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.313 local terms energy: -126.427388 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 5.893 (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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -586.797979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093652 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.124 local terms energy: -153.582978 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.307 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: 36 Temperature: 0.950000 Total energy: -563.257398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557802 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.590 local terms energy: -153.697757 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -44.045 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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -542.335887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.335887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.501550 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.167 local terms energy: -143.836258 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -43.411 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: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -539.579822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899478 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -144.480 Base-Backbone interact. energy: 0.526 local terms energy: -140.592377 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -552.360149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683732 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.448 local terms energy: -131.458871 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -504.704839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.405057 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -139.003 Base-Backbone interact. energy: -1.080 local terms energy: -135.207588 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 2.700 (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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -514.458514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.458514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.061898 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -138.341 Base-Backbone interact. energy: 1.715 local terms energy: -134.049674 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -446.744303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.744303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.624423 (E_RNA) where: Base-Base interactions energy: -336.922 where: short stacking energy: -123.671 Base-Backbone interact. energy: -0.343 local terms energy: -125.359706 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 15.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -430.676281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.676281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.296346 (E_RNA) where: Base-Base interactions energy: -322.524 where: short stacking energy: -101.894 Base-Backbone interact. energy: 0.574 local terms energy: -111.346227 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -436.541275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.541275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.938431 (E_RNA) where: Base-Base interactions energy: -329.745 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.139 local terms energy: -110.053947 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -581.007268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192556 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.076 local terms energy: -159.751962 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -578.677360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079376 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.776 local terms energy: -160.674299 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -545.276322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.629969 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.114 local terms energy: -143.713904 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -571.948160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335858 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.649 local terms energy: -161.605994 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -545.746404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066514 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.429 local terms energy: -137.536348 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -525.403828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.360285 (E_RNA) where: Base-Base interactions energy: -393.029 where: short stacking energy: -155.355 Base-Backbone interact. energy: 4.464 local terms energy: -137.795629 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -507.899828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.899828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.798152 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.177 local terms energy: -135.187215 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -433.949522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.949522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.080806 (E_RNA) where: Base-Base interactions energy: -321.903 where: short stacking energy: -110.984 Base-Backbone interact. energy: -1.826 local terms energy: -119.352147 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -439.174642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.174642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.168687 (E_RNA) where: Base-Base interactions energy: -320.391 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.352 local terms energy: -127.425773 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -453.458507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.458507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.499316 (E_RNA) where: Base-Base interactions energy: -332.793 where: short stacking energy: -119.002 Base-Backbone interact. energy: 0.973 local terms energy: -125.679330 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -587.331527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390227 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.035 local terms energy: -158.943341 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -586.395168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486879 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.776 local terms energy: -153.884159 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -566.506344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.675509 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.309 local terms energy: -137.277420 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -548.805474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201040 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.171 local terms energy: -140.231338 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -532.483216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899032 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.266 local terms energy: -136.663155 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -563.482022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.739357 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.003 local terms energy: -146.153161 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -496.800523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.800523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.222157 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.184 local terms energy: -117.669899 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -420.023088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.023088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.824169 (E_RNA) where: Base-Base interactions energy: -311.686 where: short stacking energy: -113.068 Base-Backbone interact. energy: -1.109 local terms energy: -112.028994 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -466.788858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.788858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.399869 (E_RNA) where: Base-Base interactions energy: -337.015 where: short stacking energy: -112.033 Base-Backbone interact. energy: 0.134 local terms energy: -132.519505 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -434.263944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.263944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.505562 (E_RNA) where: Base-Base interactions energy: -318.682 where: short stacking energy: -122.666 Base-Backbone interact. energy: -1.112 local terms energy: -121.711506 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -578.910214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180380 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.298 local terms energy: -157.543015 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -579.304051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631586 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.046 local terms energy: -152.541448 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -45.752 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -580.460370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985189 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.333 local terms energy: -155.001774 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -534.723606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.136504 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.146 local terms energy: -132.591013 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -545.391373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.391373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710932 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -152.385 Base-Backbone interact. energy: 0.194 local terms energy: -139.689683 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -509.234895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.234895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.601618 (E_RNA) where: Base-Base interactions energy: -372.449 where: short stacking energy: -141.405 Base-Backbone interact. energy: 0.814 local terms energy: -139.966791 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 2.367 (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: 39 Temperature: 1.200000 Total energy: -570.942093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097444 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.003 local terms energy: -147.648675 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.269 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -486.056866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.056866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.085951 (E_RNA) where: Base-Base interactions energy: -353.994 where: short stacking energy: -124.263 Base-Backbone interact. energy: 1.963 local terms energy: -135.055380 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -408.522399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.522399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.064959 (E_RNA) where: Base-Base interactions energy: -304.407 where: short stacking energy: -109.215 Base-Backbone interact. energy: 3.681 local terms energy: -112.338759 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -421.064548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.475433 (E_RNA) where: Base-Base interactions energy: -314.520 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.137 local terms energy: -115.818444 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 9.411 (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: 40 Temperature: 0.900000 Total energy: -585.213031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.213031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378960 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.384 local terms energy: -157.382304 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -44.524 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: 40 Temperature: 0.950000 Total energy: -583.471874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602124 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.852 local terms energy: -155.624179 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -45.465 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -585.729589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999624 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -167.857 Base-Backbone interact. energy: 0.675 local terms energy: -149.345621 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -540.036062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.709310 (E_RNA) where: Base-Base interactions energy: -391.797 where: short stacking energy: -151.716 Base-Backbone interact. energy: -1.191 local terms energy: -148.721741 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -540.174653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.174653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.030289 (E_RNA) where: Base-Base interactions energy: -394.105 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.094 local terms energy: -146.831085 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -39.906 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: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -504.876919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013019 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -144.164 Base-Backbone interact. energy: 0.040 local terms energy: -130.824784 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 3.136 (S_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: 40 Temperature: 1.200000 Total energy: -561.701685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.701685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293618 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.019 local terms energy: -141.880605 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -480.913086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.913086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804507 (E_RNA) where: Base-Base interactions energy: -370.899 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.808 local terms energy: -113.096700 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -440.190195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.190195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.033211 (E_RNA) where: Base-Base interactions energy: -308.142 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.838 local terms energy: -140.053747 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -408.785430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.785430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.315130 (E_RNA) where: Base-Base interactions energy: -294.973 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.494 local terms energy: -123.848054 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 10.530 (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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -593.363048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515954 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.245 local terms energy: -157.341242 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -582.409236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624623 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.218 local terms energy: -156.717061 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -581.680958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903860 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.079 local terms energy: -156.894506 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -46.762 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -548.140064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342910 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -145.341 Base-Backbone interact. energy: 2.320 local terms energy: -148.538116 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -542.324350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.324350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.195411 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -140.690 Base-Backbone interact. energy: 0.911 local terms energy: -152.546786 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -41.215 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -567.324456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.324456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.649828 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.002 local terms energy: -146.563865 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -486.026545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901421 (E_RNA) where: Base-Base interactions energy: -367.006 where: short stacking energy: -136.789 Base-Backbone interact. energy: 0.089 local terms energy: -121.983885 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -494.402402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.402402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.196689 (E_RNA) where: Base-Base interactions energy: -365.545 where: short stacking energy: -136.868 Base-Backbone interact. energy: 1.598 local terms energy: -134.250046 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -41.454 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -436.815581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.815581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.656681 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.332 local terms energy: -115.608193 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -400.409284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.409284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.911945 (E_RNA) where: Base-Base interactions energy: -294.889 where: short stacking energy: -114.798 Base-Backbone interact. energy: 2.591 local terms energy: -114.614227 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -588.486858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607772 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.206 local terms energy: -171.035858 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -580.821317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.821317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266760 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.327 local terms energy: -157.893247 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -579.907862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.427189 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.012 local terms energy: -156.734114 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -44.990 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -548.086407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474384 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -153.168 Base-Backbone interact. energy: 1.047 local terms energy: -139.427511 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -573.055679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.055679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.573807 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.017 local terms energy: -151.090590 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -530.812734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.812734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.590309 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.134 local terms energy: -131.378920 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -504.195065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.195065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.991654 (E_RNA) where: Base-Base interactions energy: -361.491 where: short stacking energy: -128.535 Base-Backbone interact. energy: -0.116 local terms energy: -143.384359 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -499.972180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.972180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.865956 (E_RNA) where: Base-Base interactions energy: -376.550 where: short stacking energy: -142.078 Base-Backbone interact. energy: 7.150 local terms energy: -132.466735 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -455.579936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.579936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.667521 (E_RNA) where: Base-Base interactions energy: -346.046 where: short stacking energy: -135.225 Base-Backbone interact. energy: 1.356 local terms energy: -113.977389 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -403.101669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.101669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.756636 (E_RNA) where: Base-Base interactions energy: -313.185 where: short stacking energy: -124.661 Base-Backbone interact. energy: 0.342 local terms energy: -108.913851 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 18.655 (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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -590.363893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.363893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629821 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.219 local terms energy: -156.045128 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -587.413652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711372 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.329 local terms energy: -158.854249 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -575.306835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834739 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.003 local terms energy: -157.491847 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -587.240180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578875 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.000 local terms energy: -157.222758 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -541.088432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.088432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.239196 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -142.994 Base-Backbone interact. energy: 1.026 local terms energy: -144.204085 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -41.212 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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -514.094899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.094899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.737674 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.105 local terms energy: -125.143299 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -41.136 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -507.455999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.455999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.627298 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.421 local terms energy: -139.319346 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -496.819317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.363040 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -133.305 Base-Backbone interact. energy: -0.488 local terms energy: -128.897292 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -36.614 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -443.590065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.590065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388316 (E_RNA) where: Base-Base interactions energy: -328.616 where: short stacking energy: -116.804 Base-Backbone interact. energy: 0.128 local terms energy: -120.974241 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -414.308232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.308232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.141828 (E_RNA) where: Base-Base interactions energy: -298.450 where: short stacking energy: -120.142 Base-Backbone interact. energy: 2.276 local terms energy: -128.968045 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -591.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087886 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.305 local terms energy: -163.007031 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -581.826789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894001 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.235 local terms energy: -150.356280 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.097 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -596.754699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978662 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.000 local terms energy: -161.603449 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.353 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -573.370819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.370819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.890362 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.101 local terms energy: -153.228911 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -543.336934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.336934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555906 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -150.447 Base-Backbone interact. energy: 0.894 local terms energy: -147.145209 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -504.450093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.450093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.662416 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -131.551 Base-Backbone interact. energy: 0.063 local terms energy: -135.274288 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -521.017419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.017419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704982 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -148.368 Base-Backbone interact. energy: 5.157 local terms energy: -142.615341 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -484.183500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.183500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.702713 (E_RNA) where: Base-Base interactions energy: -351.381 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.228 local terms energy: -143.094452 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -448.495940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.495940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.622458 (E_RNA) where: Base-Base interactions energy: -337.552 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.161 local terms energy: -115.456499 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -411.730300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.054056 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -107.833 Base-Backbone interact. energy: 0.890 local terms energy: -121.688222 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -26.272 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: 45 Temperature: 0.900000 Total energy: -589.440809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560098 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.182 local terms energy: -162.465664 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -596.815170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119442 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.281 local terms energy: -158.663170 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.929 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -580.832667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939177 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.328 local terms energy: -152.937358 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -45.399 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: 45 Temperature: 1.050000 Total energy: -565.612203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.930585 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.047 local terms energy: -152.994926 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -539.313781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.313781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.515263 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.186 local terms energy: -142.381901 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -37.970 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: 45 Temperature: 1.150000 Total energy: -516.101851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.101851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.352619 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.023 local terms energy: -132.573075 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -494.574706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.574706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.020788 (E_RNA) where: Base-Base interactions energy: -371.366 where: short stacking energy: -137.190 Base-Backbone interact. energy: 1.781 local terms energy: -125.436106 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -495.998299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.998299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.914641 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -131.269 Base-Backbone interact. energy: -0.082 local terms energy: -135.945169 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -439.127898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.127898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.745815 (E_RNA) where: Base-Base interactions energy: -319.879 where: short stacking energy: -120.743 Base-Backbone interact. energy: 0.046 local terms energy: -123.282521 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -384.192735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.192735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.525137 (E_RNA) where: Base-Base interactions energy: -268.067 where: short stacking energy: -95.806 Base-Backbone interact. energy: 0.821 local terms energy: -124.278522 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -602.720137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.888316 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.158 local terms energy: -161.740206 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -579.899653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369808 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.288 local terms energy: -151.312081 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -45.325 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -577.069083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446511 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.010 local terms energy: -158.051666 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -570.213406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.347974 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.973 local terms energy: -141.791379 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -530.117288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.117288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626526 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -143.379 Base-Backbone interact. energy: 1.070 local terms energy: -134.035506 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.991 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -523.533788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.551906 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -144.439 Base-Backbone interact. energy: -0.115 local terms energy: -132.839263 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -500.962878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.962878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.924986 (E_RNA) where: Base-Base interactions energy: -379.544 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.056 local terms energy: -125.174357 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -498.875572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.875572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358568 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -138.411 Base-Backbone interact. energy: 1.343 local terms energy: -125.624008 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -426.321766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.321766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.091310 (E_RNA) where: Base-Base interactions energy: -327.842 where: short stacking energy: -118.834 Base-Backbone interact. energy: 0.339 local terms energy: -103.022971 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -386.249339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.249339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.772890 (E_RNA) where: Base-Base interactions energy: -289.272 where: short stacking energy: -115.227 Base-Backbone interact. energy: 3.628 local terms energy: -109.129042 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 8.524 (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: 47 Temperature: 0.900000 Total energy: -607.245029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255691 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.002 local terms energy: -160.719222 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.562 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -578.300343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.300343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404680 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.020 local terms energy: -163.753689 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -574.172599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385152 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.873 local terms energy: -151.139744 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -44.725 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -562.267457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660903 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.197 local terms energy: -148.247239 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -45.108 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -529.914344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.914344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234769 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -139.650 Base-Backbone interact. energy: 0.309 local terms energy: -140.515437 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -516.965356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.965356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.036101 (E_RNA) where: Base-Base interactions energy: -381.032 where: short stacking energy: -143.356 Base-Backbone interact. energy: 0.047 local terms energy: -138.051465 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -502.739743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.739743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.895793 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.145 local terms energy: -129.288152 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 1.156 (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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -489.471969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.471969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.850791 (E_RNA) where: Base-Base interactions energy: -362.109 where: short stacking energy: -131.854 Base-Backbone interact. energy: 3.229 local terms energy: -130.971296 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -38.121 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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -435.263185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.263185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.586746 (E_RNA) where: Base-Base interactions energy: -309.075 where: short stacking energy: -116.155 Base-Backbone interact. energy: 0.974 local terms energy: -129.858442 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -390.093844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.093844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.754957 (E_RNA) where: Base-Base interactions energy: -268.415 where: short stacking energy: -103.069 Base-Backbone interact. energy: 0.543 local terms energy: -130.882610 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -587.597484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.597484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.877680 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.020 local terms energy: -151.877885 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -599.745735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.934019 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.003 local terms energy: -160.314723 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -47.546 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: 48 Temperature: 1.000000 Total energy: -575.936908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.936908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.112608 (E_RNA) where: Base-Base interactions energy: -432.021 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.316 local terms energy: -143.775305 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -571.187485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459737 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.314 local terms energy: -152.702414 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -519.611684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.611684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.439798 (E_RNA) where: Base-Base interactions energy: -387.798 where: short stacking energy: -149.155 Base-Backbone interact. energy: 1.566 local terms energy: -134.207650 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -543.742154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233565 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.085 local terms energy: -134.424404 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -506.610762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.610762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.357351 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.077 local terms energy: -136.337101 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -490.565593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.565593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.629724 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.185 local terms energy: -125.366756 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -440.319294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.319294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.156945 (E_RNA) where: Base-Base interactions energy: -323.921 where: short stacking energy: -119.801 Base-Backbone interact. energy: 0.516 local terms energy: -121.751538 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -369.399718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.399718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531042 (E_RNA) where: Base-Base interactions energy: -271.422 where: short stacking energy: -102.236 Base-Backbone interact. energy: -0.071 local terms energy: -108.038313 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -596.631583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084688 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.112 local terms energy: -171.575912 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -595.230288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.262177 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.000 local terms energy: -168.957668 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -577.566933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.669429 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.147 local terms energy: -146.919697 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -579.209654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489891 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.763 local terms energy: -153.652357 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -45.692 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -529.296125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.296125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.093452 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.322 local terms energy: -139.041189 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -541.041398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.041398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.516751 (E_RNA) where: Base-Base interactions energy: -407.299 where: short stacking energy: -150.537 Base-Backbone interact. energy: 1.933 local terms energy: -136.150488 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -487.454165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.131356 (E_RNA) where: Base-Base interactions energy: -373.049 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.039 local terms energy: -124.792631 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -494.465642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.465642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620605 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -129.566 Base-Backbone interact. energy: 0.070 local terms energy: -137.531445 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -431.476863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.476863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.072178 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.009 local terms energy: -127.236191 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -378.294688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.294688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.071676 (E_RNA) where: Base-Base interactions energy: -271.091 where: short stacking energy: -89.094 Base-Backbone interact. energy: -0.085 local terms energy: -113.895752 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.364876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.364876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417643 (E_RNA) where: Base-Base interactions energy: -447.385 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.006 local terms energy: -162.026476 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -583.972690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.402687 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.170 local terms energy: -154.325116 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -571.481621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682000 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.116 local terms energy: -153.366150 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -576.615498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.615498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761562 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.270 local terms energy: -157.997807 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -527.611374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.794822 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -143.675 Base-Backbone interact. energy: 2.142 local terms energy: -139.827155 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -522.855247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.659573 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -142.781 Base-Backbone interact. energy: 1.801 local terms energy: -126.232618 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -498.114600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.114600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.494885 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -135.851 Base-Backbone interact. energy: 2.076 local terms energy: -118.371951 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -38.045 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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -474.108729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.108729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.054034 (E_RNA) where: Base-Base interactions energy: -348.268 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.190 local terms energy: -129.596145 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -443.939906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.939906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.594000 (E_RNA) where: Base-Base interactions energy: -316.365 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.012 local terms energy: -132.217266 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 4.654 (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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -392.075743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.396114 (E_RNA) where: Base-Base interactions energy: -289.403 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.753 local terms energy: -107.240094 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 5.320 (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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -602.773920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.773920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.933243 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.285489 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.698 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: 51 Temperature: 0.950000 Total energy: -586.819515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269061 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.011 local terms energy: -154.685868 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.286 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -582.609472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080453 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.012 local terms energy: -148.092990 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -534.295318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.295318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.474884 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -149.856 Base-Backbone interact. energy: 0.501 local terms energy: -144.038945 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -568.334500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374711 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.030 local terms energy: -157.412649 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -526.147010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.147010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544305 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.599 local terms energy: -135.621642 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -502.008991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.008991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.746632 (E_RNA) where: Base-Base interactions energy: -367.114 where: short stacking energy: -133.477 Base-Backbone interact. energy: 0.134 local terms energy: -135.766423 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -481.105410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.345954 (E_RNA) where: Base-Base interactions energy: -356.630 where: short stacking energy: -127.793 Base-Backbone interact. energy: -0.027 local terms energy: -127.150381 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -429.023447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.023447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.936677 (E_RNA) where: Base-Base interactions energy: -316.742 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.017 local terms energy: -117.177476 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 4.913 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -398.781293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.781293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.865257 (E_RNA) where: Base-Base interactions energy: -299.430 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.923 local terms energy: -106.511666 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -612.593468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.593468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.958446 (E_RNA) where: Base-Base interactions energy: -452.890 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.043 local terms energy: -160.025432 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -605.281788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321105 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.001 local terms energy: -163.341828 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.822 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -583.838030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242348 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -163.262 Base-Backbone interact. energy: 0.969 local terms energy: -163.863919 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -530.157028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.157028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.706514 (E_RNA) where: Base-Base interactions energy: -378.101 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.025 local terms energy: -154.580848 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -577.235726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387015 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.008 local terms energy: -146.017754 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -50.589 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -519.313186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.061286 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -141.675 Base-Backbone interact. energy: 0.196 local terms energy: -137.655687 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -37.650 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -508.589717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.589717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.721787 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.693 local terms energy: -131.607366 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -475.632008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.632008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064981 (E_RNA) where: Base-Base interactions energy: -355.446 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.047 local terms energy: -121.571778 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 1.433 (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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -368.917415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.917415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.812040 (E_RNA) where: Base-Base interactions energy: -271.492 where: short stacking energy: -93.229 Base-Backbone interact. energy: 0.309 local terms energy: -105.629648 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -467.869834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.869834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.550382 (E_RNA) where: Base-Base interactions energy: -352.323 where: short stacking energy: -133.987 Base-Backbone interact. energy: -1.362 local terms energy: -116.865010 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -611.556478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.758198 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.016 local terms energy: -162.471659 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -49.790 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: 53 Temperature: 0.950000 Total energy: -594.659543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.827095 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.001 local terms energy: -153.798024 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.391 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -584.546736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857193 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -152.073289 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -592.278307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332757 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.069 local terms energy: -154.290885 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -514.882040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.882040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.171577 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.028 local terms energy: -140.420790 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -508.400256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.400256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843971 (E_RNA) where: Base-Base interactions energy: -384.539 where: short stacking energy: -138.317 Base-Backbone interact. energy: 0.629 local terms energy: -124.933751 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -33.627 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -523.708991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.471032 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.430 local terms energy: -136.993974 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -485.151654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.215962 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.114 local terms energy: -130.048183 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. 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: -360.771859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493672 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -101.537 Base-Backbone interact. energy: -0.340 local terms energy: -107.746785 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -472.130372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.130372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.412904 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -128.687 Base-Backbone interact. energy: 1.520 local terms energy: -130.905733 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -609.422796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449372 (E_RNA) where: Base-Base interactions energy: -446.903 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.006 local terms energy: -162.540422 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -594.388371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449462 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.009 local terms energy: -157.217985 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -595.201043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.201043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.526761 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.004 local terms energy: -162.959893 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -587.524921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685929 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.001 local terms energy: -157.781677 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -503.742029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.742029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470751 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -125.305 Base-Backbone interact. energy: 2.447 local terms energy: -131.846611 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -36.271 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -516.092594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.718511 (E_RNA) where: Base-Base interactions energy: -374.576 where: short stacking energy: -138.922 Base-Backbone interact. energy: 1.435 local terms energy: -144.577648 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -521.291470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.805244 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.034 local terms energy: -121.097840 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -481.144256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.144256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.270021 (E_RNA) where: Base-Base interactions energy: -362.348 where: short stacking energy: -135.826 Base-Backbone interact. energy: 0.136 local terms energy: -125.058472 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 6.126 (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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -488.282580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.172271 (E_RNA) where: Base-Base interactions energy: -361.701 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.503 local terms energy: -129.968234 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -341.080172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.080172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.683234 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.622 local terms energy: -104.477722 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 17.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -612.471195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.471195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.813910 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.125 local terms energy: -171.067481 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.076 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -596.463710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766940 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.002 local terms energy: -162.385146 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -589.060114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157039 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.008 local terms energy: -154.437567 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -587.271839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.271839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383217 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.014 local terms energy: -157.474913 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -510.375487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.375487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.111305 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.474 local terms energy: -130.179795 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -532.745954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.427853 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -147.151 Base-Backbone interact. energy: 3.163 local terms energy: -139.010711 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -42.115 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -501.287874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.287874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762421 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -146.130 Base-Backbone interact. energy: 0.580 local terms energy: -124.386902 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -35.468 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -486.969577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.969577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234241 (E_RNA) where: Base-Base interactions energy: -358.238 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.754 local terms energy: -131.242149 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -473.924808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.924808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.718571 (E_RNA) where: Base-Base interactions energy: -350.649 where: short stacking energy: -136.909 Base-Backbone interact. energy: 0.459 local terms energy: -129.248210 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -328.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.997968 (E_RNA) where: Base-Base interactions energy: -250.514 where: short stacking energy: -89.260 Base-Backbone interact. energy: -0.409 local terms energy: -88.074248 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -612.337288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.337288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504473 (E_RNA) where: Base-Base interactions energy: -442.822 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.123 local terms energy: -169.559849 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -599.721753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.931895 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.004 local terms energy: -159.575260 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -597.613813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.613813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935441 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.095 local terms energy: -169.508080 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.090 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: 56 Temperature: 1.050000 Total energy: -593.356171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.646513 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.069 local terms energy: -155.544710 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -534.699157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.301094 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -145.021 Base-Backbone interact. energy: 4.546 local terms energy: -145.200395 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -514.753587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.753587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.022335 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -135.412 Base-Backbone interact. energy: 0.456 local terms energy: -140.863067 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -504.059388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.059388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.976878 (E_RNA) where: Base-Base interactions energy: -365.624 where: short stacking energy: -130.341 Base-Backbone interact. energy: 0.644 local terms energy: -139.997371 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -484.341867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.341867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.163956 (E_RNA) where: Base-Base interactions energy: -360.384 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.053 local terms energy: -125.727203 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -446.915595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.915595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888078 (E_RNA) where: Base-Base interactions energy: -338.568 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.325 local terms energy: -113.250370 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -346.115181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.115181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.060406 (E_RNA) where: Base-Base interactions energy: -253.955 where: short stacking energy: -88.910 Base-Backbone interact. energy: 0.166 local terms energy: -101.271021 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -600.825525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998162 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.001 local terms energy: -158.643949 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -608.785293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.785293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367301 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -177.078 Base-Backbone interact. energy: -0.002 local terms energy: -162.074844 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.411 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -593.435901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706785 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.001 local terms energy: -161.916815 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -546.399319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.399319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.023879 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -154.032 Base-Backbone interact. energy: 1.313 local terms energy: -141.455052 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.422 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: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -586.211309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.211309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437177 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.218 local terms energy: -161.835398 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -513.886185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.456529 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.564 local terms energy: -123.686274 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -36.500 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -508.110107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.110107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.817869 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -133.411 Base-Backbone interact. energy: 1.500 local terms energy: -129.717109 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -459.260337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.260337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.740471 (E_RNA) where: Base-Base interactions energy: -347.210 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.444 local terms energy: -115.140145 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -485.254014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.254014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304110 (E_RNA) where: Base-Base interactions energy: -369.062 where: short stacking energy: -137.188 Base-Backbone interact. energy: 2.775 local terms energy: -120.016673 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -347.799945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.799945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.388967 (E_RNA) where: Base-Base interactions energy: -259.508 where: short stacking energy: -100.274 Base-Backbone interact. energy: 8.072 local terms energy: -103.952967 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -604.172970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.333121 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.000 local terms energy: -163.921971 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -594.793659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.793659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012706 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.042 local terms energy: -164.279996 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.053 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -597.684254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.684254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117931 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.122 local terms energy: -164.740134 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -564.662657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963686 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -154.160 Base-Backbone interact. energy: 2.819 local terms energy: -158.071556 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -578.045100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201249 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.008 local terms energy: -161.164514 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -516.484005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.227944 (E_RNA) where: Base-Base interactions energy: -374.953 where: short stacking energy: -139.039 Base-Backbone interact. energy: 0.940 local terms energy: -143.214962 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -509.917211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.917211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.784185 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -134.851 Base-Backbone interact. energy: 2.108 local terms energy: -137.127611 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -470.978491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.978491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.091563 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -125.401 Base-Backbone interact. energy: -0.533 local terms energy: -127.796867 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 3.113 (S_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: 58 Temperature: 1.300000 Total energy: -482.344716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.344716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.266778 (E_RNA) where: Base-Base interactions energy: -345.881 where: short stacking energy: -130.340 Base-Backbone interact. energy: -0.241 local terms energy: -137.145219 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -357.741769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.741769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.867336 (E_RNA) where: Base-Base interactions energy: -270.725 where: short stacking energy: -96.725 Base-Backbone interact. energy: 2.720 local terms energy: -98.862236 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 9.126 (S_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: 59 Temperature: 0.900000 Total energy: -614.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.492264 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.000 local terms energy: -167.473233 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.416 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -601.050004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.050004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132774 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.042 local terms energy: -161.638454 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.234 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -587.060578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247061 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.015 local terms energy: -162.823112 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -48.677 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -590.016382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446962 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.005 local terms energy: -157.365063 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -550.730101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.730101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.138942 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -145.957 Base-Backbone interact. energy: 2.191 local terms energy: -151.733027 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -38.597 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -520.482594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.482594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.766427 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.090 local terms energy: -135.550357 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -36.793 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -538.626750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.127130 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -149.193 Base-Backbone interact. energy: 0.225 local terms energy: -134.236398 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -40.053 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -504.213767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.213767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.541223 (E_RNA) where: Base-Base interactions energy: -372.834 where: short stacking energy: -136.389 Base-Backbone interact. energy: 0.134 local terms energy: -133.840515 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 2.327 (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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -458.030260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.030260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.857770 (E_RNA) where: Base-Base interactions energy: -335.068 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.106 local terms energy: -126.311401 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -341.045159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.045159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.395061 (E_RNA) where: Base-Base interactions energy: -246.672 where: short stacking energy: -83.451 Base-Backbone interact. energy: -0.397 local terms energy: -100.326069 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 6.350 (S_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: -612.636413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.636413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.701904 (E_RNA) where: Base-Base interactions energy: -444.903 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.001 local terms energy: -167.797651 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -52.006 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -608.171183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884376 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.041 local terms energy: -167.459441 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.086 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: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -600.068166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.068166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295221 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.004 local terms energy: -156.972668 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -586.403683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551665 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.000 local terms energy: -162.826220 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -552.852474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.840860 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -149.169 Base-Backbone interact. energy: 1.203 local terms energy: -153.710920 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -513.049582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.049582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851858 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -133.186 Base-Backbone interact. energy: 0.358 local terms energy: -142.398068 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -40.581 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -510.716386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.716386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.763233 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -139.549 Base-Backbone interact. energy: 1.372 local terms energy: -125.660482 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -514.327538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.327538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.724216 (E_RNA) where: Base-Base interactions energy: -381.301 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.187 local terms energy: -133.236263 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -40.888 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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -446.339206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.339206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.737467 (E_RNA) where: Base-Base interactions energy: -335.995 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.706 local terms energy: -115.036240 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -36.208 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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -341.284662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.284662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.881307 (E_RNA) where: Base-Base interactions energy: -245.155 where: short stacking energy: -92.882 Base-Backbone interact. energy: 0.377 local terms energy: -105.103139 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -605.078712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485740 (E_RNA) where: Base-Base interactions energy: -445.437 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.047714 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -47.788 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: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -606.751959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.751959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926407 (E_RNA) where: Base-Base interactions energy: -444.469 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.000 local terms energy: -162.457657 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.345 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: 61 Temperature: 1.000000 Total energy: -597.979174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.979174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.167209 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.003 local terms energy: -159.446118 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -583.728097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985943 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.001 local terms energy: -146.074336 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -550.180596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.180596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549455 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -150.122 Base-Backbone interact. energy: 2.046 local terms energy: -152.034276 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -43.292 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: 61 Temperature: 1.150000 Total energy: -520.954758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.954758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500528 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.400 local terms energy: -133.243136 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -522.867229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.867229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.923174 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.382 local terms energy: -143.041928 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -497.033769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.033769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184075 (E_RNA) where: Base-Base interactions energy: -360.750 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.285 local terms energy: -137.149319 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -436.808746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.808746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.206681 (E_RNA) where: Base-Base interactions energy: -330.531 where: short stacking energy: -131.900 Base-Backbone interact. energy: -0.399 local terms energy: -115.679998 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -346.045674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.045674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.711336 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.563 local terms energy: -108.320287 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -610.811190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.811190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.960473 (E_RNA) where: Base-Base interactions energy: -447.560 where: short stacking energy: -175.083 Base-Backbone interact. energy: -0.000 local terms energy: -163.400087 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -603.278740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.690321 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.001 local terms energy: -156.131228 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -589.388199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.388199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610672 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.123 local terms energy: -155.077387 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -47.700 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -597.517991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644775 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.001 local terms energy: -165.784086 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -549.605788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.605788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241947 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -143.088 Base-Backbone interact. energy: 1.148 local terms energy: -154.691587 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -44.663 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -508.389471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.389471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977994 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -146.426 Base-Backbone interact. energy: 0.514 local terms energy: -115.367629 where: bonds (distance) C4'-P energy: -7.507 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -496.896801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.896801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.937430 (E_RNA) where: Base-Base interactions energy: -360.892 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.496 local terms energy: -137.549900 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -498.355359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.355359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.200795 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -132.805 Base-Backbone interact. energy: 2.362 local terms energy: -138.512742 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -460.966221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147293 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.590 local terms energy: -126.850841 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -343.913479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.344962 (E_RNA) where: Base-Base interactions energy: -248.805 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.427 local terms energy: -103.113245 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -605.177121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493542 (E_RNA) where: Base-Base interactions energy: -439.123 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.413 local terms energy: -165.957362 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -610.852174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.939856 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.005 local terms energy: -164.674672 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.088 (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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -598.500301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.500301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576563 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.004 local terms energy: -157.699063 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -593.668134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824755 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.001 local terms energy: -165.894022 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -549.880460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.880460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284980 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -147.837 Base-Backbone interact. energy: 1.902 local terms energy: -146.292517 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -511.809347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.809347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.631762 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -141.286 Base-Backbone interact. energy: 1.221 local terms energy: -141.029606 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -514.655344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.563165 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.505 local terms energy: -132.792748 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -38.953 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -493.528449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.441887 (E_RNA) where: Base-Base interactions energy: -364.106 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.344 local terms energy: -132.990954 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -492.358850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.358850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.058042 (E_RNA) where: Base-Base interactions energy: -365.220 where: short stacking energy: -129.009 Base-Backbone interact. energy: 0.372 local terms energy: -128.210370 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -364.673550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.673550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.769989 (E_RNA) where: Base-Base interactions energy: -267.601 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.735 local terms energy: -107.433834 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 11.096 (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: 64 Temperature: 0.900000 Total energy: -609.994748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066311 (E_RNA) where: Base-Base interactions energy: -448.981 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.001 local terms energy: -161.084565 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.328 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -601.395457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.691113 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.007 local terms energy: -155.783051 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -588.967322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280529 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.001 local terms energy: -152.618012 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -587.820128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014024 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.001 local terms energy: -149.647152 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -51.765 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -543.067813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.971724 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -150.572 Base-Backbone interact. energy: 0.076 local terms energy: -147.472251 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.904 (S_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: 64 Temperature: 1.150000 Total energy: -515.253270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.253270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.617843 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.082 local terms energy: -150.531522 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -514.281831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.281831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.075852 (E_RNA) where: Base-Base interactions energy: -378.629 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.235 local terms energy: -136.212568 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -474.567951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.567951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.110025 (E_RNA) where: Base-Base interactions energy: -348.116 where: short stacking energy: -140.494 Base-Backbone interact. energy: 5.548 local terms energy: -139.993030 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -495.160754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.160754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.821073 (E_RNA) where: Base-Base interactions energy: -379.331 where: short stacking energy: -141.644 Base-Backbone interact. energy: 2.830 local terms energy: -120.320064 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -340.023200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.023200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.961322 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.409 local terms energy: -94.894913 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -3.551 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -607.828249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.082529 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.004 local terms energy: -165.837312 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -598.848161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.848161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284913 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.240 local terms energy: -165.963770 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.387 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.536234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.536234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821319 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.001 local terms energy: -158.643644 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -585.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125321 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.001 local terms energy: -150.177730 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -547.657207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.657207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964703 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -156.451 Base-Backbone interact. energy: 0.165 local terms energy: -133.063780 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -527.322159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.733802 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -143.959 Base-Backbone interact. energy: 1.318 local terms energy: -133.765430 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -527.821779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872881 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -140.235 Base-Backbone interact. energy: -0.150 local terms energy: -146.460649 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -498.423487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.423487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.100413 (E_RNA) where: Base-Base interactions energy: -370.278 where: short stacking energy: -133.276 Base-Backbone interact. energy: 0.204 local terms energy: -131.027144 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -466.879521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.879521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504505 (E_RNA) where: Base-Base interactions energy: -343.496 where: short stacking energy: -139.883 Base-Backbone interact. energy: 1.018 local terms energy: -131.026695 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -357.235699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.235699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.462309 (E_RNA) where: Base-Base interactions energy: -253.331 where: short stacking energy: -91.477 Base-Backbone interact. energy: 1.131 local terms energy: -113.262770 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -24.130 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: 66 Temperature: 0.900000 Total energy: -604.464139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.464139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546440 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.293 local terms energy: -167.444237 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -606.858041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.858041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993425 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.000 local terms energy: -165.140855 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.266 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -593.287183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479224 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.001 local terms energy: -158.709748 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -578.387457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113591 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.051 local terms energy: -155.697045 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -540.408017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.408017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629878 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -148.058 Base-Backbone interact. energy: 0.361 local terms energy: -147.173396 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -530.040524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.040524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.701039 (E_RNA) where: Base-Base interactions energy: -384.902 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.158 local terms energy: -145.641259 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -39.420 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -493.237014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.237014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.968718 (E_RNA) where: Base-Base interactions energy: -366.464 where: short stacking energy: -140.358 Base-Backbone interact. energy: 1.243 local terms energy: -131.747383 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -514.412176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.412176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.777149 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -143.872 Base-Backbone interact. energy: -0.845 local terms energy: -131.037820 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -466.018488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.018488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582582 (E_RNA) where: Base-Base interactions energy: -347.173 where: short stacking energy: -133.924 Base-Backbone interact. energy: -0.062 local terms energy: -122.347336 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -325.353800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.353800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.420488 (E_RNA) where: Base-Base interactions energy: -249.159 where: short stacking energy: -96.166 Base-Backbone interact. energy: 2.633 local terms energy: -86.894475 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -613.063771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.063771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.253558 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.000 local terms energy: -165.716039 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.640 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -596.300184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.638278 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.001 local terms energy: -152.283103 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -587.095052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510163 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.293 local terms energy: -150.750445 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -587.638606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.638606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781474 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.017 local terms energy: -152.943885 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -539.566313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.566313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.466681 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.258 local terms energy: -142.103005 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -548.329003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695074 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -151.702 Base-Backbone interact. energy: -1.070 local terms energy: -139.997868 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -36.820 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -526.791874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.668442 (E_RNA) where: Base-Base interactions energy: -375.144 where: short stacking energy: -137.060 Base-Backbone interact. energy: -0.723 local terms energy: -151.801521 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -472.682920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.926833 (E_RNA) where: Base-Base interactions energy: -341.423 where: short stacking energy: -129.565 Base-Backbone interact. energy: 0.767 local terms energy: -134.270537 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -506.755538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.755538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.481123 (E_RNA) where: Base-Base interactions energy: -370.561 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.786 local terms energy: -138.134163 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -368.765571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.765571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.030139 (E_RNA) where: Base-Base interactions energy: -278.303 where: short stacking energy: -90.033 Base-Backbone interact. energy: 1.847 local terms energy: -99.574729 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -609.610103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.610103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.684048 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.002 local terms energy: -165.217732 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -604.534945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.534945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.751975 (E_RNA) where: Base-Base interactions energy: -444.816 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.005 local terms energy: -159.931719 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.180 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -589.799840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.799840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873909 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.002 local terms energy: -155.931684 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -583.247892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.348240 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.008 local terms energy: -148.439359 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -46.652 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -540.544096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.595780 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -151.010 Base-Backbone interact. energy: 4.402 local terms energy: -145.206698 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -40.653 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -525.328976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.328976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.990599 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -147.156 Base-Backbone interact. energy: 0.647 local terms energy: -132.121033 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -516.075592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.075592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.731045 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -142.451 Base-Backbone interact. energy: 6.381 local terms energy: -132.759968 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -477.081422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.081422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.782133 (E_RNA) where: Base-Base interactions energy: -347.369 where: short stacking energy: -127.683 Base-Backbone interact. energy: 0.331 local terms energy: -131.744479 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -516.048854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.048854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541618 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -149.426 Base-Backbone interact. energy: -1.203 local terms energy: -120.182111 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -339.249969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.249969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.726013 (E_RNA) where: Base-Base interactions energy: -257.846 where: short stacking energy: -91.507 Base-Backbone interact. energy: 1.666 local terms energy: -89.545756 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -602.497615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.622792 (E_RNA) where: Base-Base interactions energy: -449.656 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.001 local terms energy: -152.965772 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.119 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -607.330958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522051 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.093 local terms energy: -167.524508 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -590.640318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932382 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.006 local terms energy: -164.540898 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -589.447891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718634 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.438 local terms energy: -153.249244 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -533.541817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952026 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -143.851 Base-Backbone interact. energy: 2.006 local terms energy: -146.486025 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -520.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.845496 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.566 local terms energy: -132.393533 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -514.107052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.107052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.937503 (E_RNA) where: Base-Base interactions energy: -375.333 where: short stacking energy: -135.920 Base-Backbone interact. energy: 0.549 local terms energy: -140.152922 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -514.415529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.415529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.454840 (E_RNA) where: Base-Base interactions energy: -384.810 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.761 local terms energy: -129.883435 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -477.399827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.399827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.116994 (E_RNA) where: Base-Base interactions energy: -346.647 where: short stacking energy: -121.830 Base-Backbone interact. energy: 0.373 local terms energy: -132.843748 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -382.749254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.027075 (E_RNA) where: Base-Base interactions energy: -296.931 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.279 local terms energy: -93.816637 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -609.426181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.426181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487845 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.019 local terms energy: -165.947991 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -597.859049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035075 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.127 local terms energy: -166.554777 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -586.395854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662980 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.001 local terms energy: -152.656420 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -592.302570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.302570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590311 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.240 local terms energy: -148.128183 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -536.355180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.355180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760404 (E_RNA) where: Base-Base interactions energy: -404.647 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.075 local terms energy: -132.828245 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -519.860080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.860080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.205913 (E_RNA) where: Base-Base interactions energy: -387.067 where: short stacking energy: -142.194 Base-Backbone interact. energy: 0.883 local terms energy: -134.022128 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -35.489 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -530.930389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.930389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.368051 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.176 local terms energy: -127.096810 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -504.962924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.962924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669254 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.122 local terms energy: -124.932030 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -36.483 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -474.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477033 (E_RNA) where: Base-Base interactions energy: -367.585 where: short stacking energy: -138.202 Base-Backbone interact. energy: 0.083 local terms energy: -109.975305 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -386.572029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.572029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.066737 (E_RNA) where: Base-Base interactions energy: -302.175 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.345 local terms energy: -98.547028 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 14.495 (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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -611.153123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.153123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258962 (E_RNA) where: Base-Base interactions energy: -447.003 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.203 local terms energy: -164.052170 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -612.146839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.146839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.253355 (E_RNA) where: Base-Base interactions energy: -450.390 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.000 local terms energy: -161.862840 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -601.303791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855002 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.041 local terms energy: -173.880108 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.019 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -594.679163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739289 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.052 local terms energy: -157.310887 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.340 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -529.285739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.285739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.574102 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -150.800 Base-Backbone interact. energy: 1.178 local terms energy: -133.953170 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -537.238429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.238429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.634934 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -159.011 Base-Backbone interact. energy: 3.127 local terms energy: -132.110364 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -526.703824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.703824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883879 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.638 local terms energy: -138.632766 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -495.445934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.445934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.803126 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -145.981 Base-Backbone interact. energy: 0.711 local terms energy: -125.078018 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -476.917758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.917758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.962889 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -135.374 Base-Backbone interact. energy: 1.714 local terms energy: -122.158186 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -393.166410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.166410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.692992 (E_RNA) where: Base-Base interactions energy: -295.548 where: short stacking energy: -91.261 Base-Backbone interact. energy: 0.547 local terms energy: -103.692776 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 5.527 (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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -618.100572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.100572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.459530 (E_RNA) where: Base-Base interactions energy: -444.925 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.240 local terms energy: -173.294528 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -606.132810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.132810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359869 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.002 local terms energy: -164.319953 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -597.015863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.015863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237607 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.002 local terms energy: -156.029826 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -593.799494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.799494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043314 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.003 local terms energy: -154.547949 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -545.831536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.831536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621280 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -147.671 Base-Backbone interact. energy: 0.818 local terms energy: -140.937510 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -525.656136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.870046 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -148.072 Base-Backbone interact. energy: 0.456 local terms energy: -150.019610 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -496.285590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.285590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.452028 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.062 local terms energy: -132.358537 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.787 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -522.101922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.101922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.498355 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.830 local terms energy: -136.655022 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -40.659 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: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -454.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.075311 (E_RNA) where: Base-Base interactions energy: -349.251 where: short stacking energy: -130.962 Base-Backbone interact. energy: 0.452 local terms energy: -109.276121 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -412.621792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.621792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881514 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -109.580 Base-Backbone interact. energy: 0.183 local terms energy: -122.384508 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -612.382468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.382468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504257 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.005 local terms energy: -169.618060 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -52.065 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -609.490286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.490286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654404 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.005 local terms energy: -170.926528 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -591.807532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.807532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148787 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.481 local terms energy: -152.175406 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -592.614766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062266 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.238 local terms energy: -156.752507 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -554.021543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.679818 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.564 local terms energy: -150.750474 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -511.204882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.204882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.870004 (E_RNA) where: Base-Base interactions energy: -377.988 where: short stacking energy: -139.362 Base-Backbone interact. energy: 1.711 local terms energy: -137.593171 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -35.497 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -506.343943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.343943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.620055 (E_RNA) where: Base-Base interactions energy: -373.651 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.008 local terms energy: -135.801377 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -511.822472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.822472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554306 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.250 local terms energy: -132.674871 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -479.658505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.658505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.878586 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -138.920 Base-Backbone interact. energy: 1.730 local terms energy: -113.167198 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -408.721126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.721126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.611379 (E_RNA) where: Base-Base interactions energy: -293.136 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.632 local terms energy: -122.843849 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -608.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874748 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.001 local terms energy: -168.389985 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.757 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -603.987938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259318 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.000 local terms energy: -167.424368 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.020 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -596.443254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559862 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.000 local terms energy: -154.904437 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.606 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -589.237343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.237343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535191 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -167.589 Base-Backbone interact. energy: 0.054 local terms energy: -156.088716 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -543.047614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460635 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -146.596 Base-Backbone interact. energy: 0.719 local terms energy: -144.223067 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -507.983759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.983759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.580856 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -136.557 Base-Backbone interact. energy: 1.040 local terms energy: -136.712439 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -502.816281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.816281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863744 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -142.051 Base-Backbone interact. energy: 0.411 local terms energy: -132.940204 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -488.663724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.663724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.540876 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.084 local terms energy: -120.698315 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -501.884822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.449508 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.231 local terms energy: -134.657939 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -397.184146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.184146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.628149 (E_RNA) where: Base-Base interactions energy: -299.777 where: short stacking energy: -110.569 Base-Backbone interact. energy: 1.547 local terms energy: -107.398928 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.904206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.904206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.982095 (E_RNA) where: Base-Base interactions energy: -445.788 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.000 local terms energy: -160.332123 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -602.312624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.312624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516284 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.001 local terms energy: -157.289823 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.999 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -585.380391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972965 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.124 local terms energy: -153.568670 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -544.748065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381618 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.288 local terms energy: -136.030884 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -584.157245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694298 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.012 local terms energy: -159.752683 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -505.350864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.350864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882733 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -140.066 Base-Backbone interact. energy: 0.291 local terms energy: -128.162061 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.532 (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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -503.815647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.940921 (E_RNA) where: Base-Base interactions energy: -380.943 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.097 local terms energy: -124.900841 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -505.681867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.681867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.283574 (E_RNA) where: Base-Base interactions energy: -375.326 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.632 local terms energy: -130.325561 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -475.500588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.500588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.484551 (E_RNA) where: Base-Base interactions energy: -343.747 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.005 local terms energy: -135.999294 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -401.465140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.465140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.347137 (E_RNA) where: Base-Base interactions energy: -296.016 where: short stacking energy: -102.687 Base-Backbone interact. energy: 0.757 local terms energy: -113.088398 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 6.882 (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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -611.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.684128 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.000 local terms energy: -167.801213 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.615 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -602.471807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647760 (E_RNA) where: Base-Base interactions energy: -442.199 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.000 local terms energy: -160.983710 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -593.379580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781076 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.137 local terms energy: -162.726046 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -51.316 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -549.379108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.379108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.761635 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -158.259 Base-Backbone interact. energy: 1.637 local terms energy: -141.075370 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -579.576364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923003 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.018 local terms energy: -148.693145 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -512.244517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.244517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.963343 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.084 local terms energy: -127.585897 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -37.601 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: 76 Temperature: 1.200000 Total energy: -501.728086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.728086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647078 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -137.407 Base-Backbone interact. energy: -0.686 local terms energy: -122.742172 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -504.992188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.992188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.765540 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.037 local terms energy: -120.730273 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -497.317789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.317789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027828 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.105 local terms energy: -128.872512 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -392.854547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.854547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.819207 (E_RNA) where: Base-Base interactions energy: -296.674 where: short stacking energy: -116.831 Base-Backbone interact. energy: -0.686 local terms energy: -104.459080 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.718948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047491 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.001 local terms energy: -167.083529 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.476 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -608.198794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272039 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.002 local terms energy: -168.574716 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.815 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -592.844977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.844977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960652 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -154.693306 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.597 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: 77 Temperature: 1.050000 Total energy: -588.104400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.598060 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.001 local terms energy: -156.487327 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -543.794360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.779198 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -154.490 Base-Backbone interact. energy: 2.220 local terms energy: -142.261181 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -531.102024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.121262 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.185 local terms energy: -148.526388 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -518.077791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.077791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989567 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -145.647 Base-Backbone interact. energy: 2.279 local terms energy: -136.911808 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -36.148 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -502.055365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.055365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.248122 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -136.772 Base-Backbone interact. energy: -1.265 local terms energy: -134.728356 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -508.858600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.858600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.544753 (E_RNA) where: Base-Base interactions energy: -387.138 where: short stacking energy: -144.570 Base-Backbone interact. energy: 0.089 local terms energy: -122.495755 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -38.455 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -391.207510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.207510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.494450 (E_RNA) where: Base-Base interactions energy: -279.177 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.535 local terms energy: -119.782943 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -611.296771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.296771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.554395 (E_RNA) where: Base-Base interactions energy: -447.824 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.001 local terms energy: -163.729353 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -605.692320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068709 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.122 local terms energy: -172.948587 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -600.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355110 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.156 local terms energy: -166.114091 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -584.947438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442711 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.587 local terms energy: -157.566368 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -545.897899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.897899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003355 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.065 local terms energy: -134.849490 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -40.330 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -530.720282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.720282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.260095 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -144.075 Base-Backbone interact. energy: 2.042 local terms energy: -147.362708 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -504.689398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.689398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514659 (E_RNA) where: Base-Base interactions energy: -380.690 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.031 local terms energy: -126.230904 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -510.983065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.983065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290889 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.433 local terms energy: -126.423497 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -499.523926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.523926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.457553 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -135.120 Base-Backbone interact. energy: -1.039 local terms energy: -125.704275 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -360.674019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.674019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.206463 (E_RNA) where: Base-Base interactions energy: -269.623 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.544 local terms energy: -108.039932 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 17.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.683593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.683593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.808657 (E_RNA) where: Base-Base interactions energy: -450.658 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.000 local terms energy: -161.150263 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.394 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -597.586041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.774973 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.007 local terms energy: -163.895985 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.574 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -592.344726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437638 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.005 local terms energy: -156.116120 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -541.977618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518538 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.162 local terms energy: -134.551526 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -589.956223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516394 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.122 local terms energy: -152.851824 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -533.896037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.896037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.613524 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -145.228 Base-Backbone interact. energy: 1.659 local terms energy: -137.718409 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -501.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.202374 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -131.288 Base-Backbone interact. energy: -0.927 local terms energy: -131.647485 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -523.715094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976942 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.053 local terms energy: -141.663069 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -41.134 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -494.797267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.797267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764207 (E_RNA) where: Base-Base interactions energy: -374.502 where: short stacking energy: -139.298 Base-Backbone interact. energy: 0.193 local terms energy: -121.454727 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.967 (S_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: -411.250176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.250176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.741856 (E_RNA) where: Base-Base interactions energy: -307.963 where: short stacking energy: -117.784 Base-Backbone interact. energy: 4.242 local terms energy: -116.020461 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -609.466910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.466910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.725223 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.012 local terms energy: -169.635064 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -601.025317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301865 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.000 local terms energy: -166.105822 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.390 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: 80 Temperature: 1.000000 Total energy: -594.883316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433475 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.283 local terms energy: -165.544947 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -548.070687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.419750 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -150.124 Base-Backbone interact. energy: 1.206 local terms energy: -141.128938 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -585.267462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534579 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.002 local terms energy: -156.981607 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -543.137138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.137138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.475868 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -152.012 Base-Backbone interact. energy: 1.678 local terms energy: -142.931411 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -514.341892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.341892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.175135 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -138.767 Base-Backbone interact. energy: 2.331 local terms energy: -129.931265 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -494.378578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865162 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -137.486 Base-Backbone interact. energy: 2.817 local terms energy: -128.163162 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -478.405818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.405818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.541165 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -135.578 Base-Backbone interact. energy: 1.464 local terms energy: -121.167472 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -372.727221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.727221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.302187 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -106.267 Base-Backbone interact. energy: 0.115 local terms energy: -92.861285 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -605.733284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.135926 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.009 local terms energy: -167.720047 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -605.912414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.222282 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -160.532322 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.109 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -596.751983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.966669 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.001 local terms energy: -161.535666 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -593.931229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180959 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.014 local terms energy: -158.384223 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -533.409987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.409987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667092 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -150.358 Base-Backbone interact. energy: 3.780 local terms energy: -144.702935 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -534.372782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.372782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.875119 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -152.396 Base-Backbone interact. energy: 1.906 local terms energy: -129.838562 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -524.180482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.180482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901082 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -140.174 Base-Backbone interact. energy: 0.881 local terms energy: -145.218216 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -492.285481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.285481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.771144 (E_RNA) where: Base-Base interactions energy: -365.546 where: short stacking energy: -133.718 Base-Backbone interact. energy: 0.715 local terms energy: -128.940532 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -484.880436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.777030 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.521 local terms energy: -130.699748 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -347.259807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.259807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.995405 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -91.735 Base-Backbone interact. energy: 1.128 local terms energy: -91.440034 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 6.736 (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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -609.973725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.455754 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.001 local terms energy: -169.076406 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -597.804025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095828 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.360 local terms energy: -164.499144 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.497 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -599.235754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.281182 (E_RNA) where: Base-Base interactions energy: -448.802 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.006 local terms energy: -150.473061 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.211 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: 82 Temperature: 1.050000 Total energy: -593.647685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782319 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.003 local terms energy: -156.703347 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.718 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: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -526.673853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.673853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.286218 (E_RNA) where: Base-Base interactions energy: -389.316 where: short stacking energy: -145.435 Base-Backbone interact. energy: 0.171 local terms energy: -138.141591 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -37.548 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: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -529.201446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.201446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.398349 (E_RNA) where: Base-Base interactions energy: -394.377 where: short stacking energy: -151.198 Base-Backbone interact. energy: 0.347 local terms energy: -135.367902 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -507.672612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.672612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838157 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.962 local terms energy: -131.021471 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -39.110 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -511.388955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.388955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122198 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -132.725 Base-Backbone interact. energy: -1.016 local terms energy: -141.041746 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -494.182729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.182729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.058991 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.112 local terms energy: -135.273224 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -39.143 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -350.935426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.935426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.689606 (E_RNA) where: Base-Base interactions energy: -258.480 where: short stacking energy: -99.147 Base-Backbone interact. energy: 2.530 local terms energy: -110.072661 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 14.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -616.574002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.574002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.658247 (E_RNA) where: Base-Base interactions energy: -448.828 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.002 local terms energy: -167.828147 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -600.656580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908745 (E_RNA) where: Base-Base interactions energy: -442.565 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.000 local terms energy: -158.343783 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.742273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.874707 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.002 local terms energy: -157.721603 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -583.010439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.385241 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.002 local terms energy: -154.796983 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -50.077 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -528.009361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.009361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.825122 (E_RNA) where: Base-Base interactions energy: -385.308 where: short stacking energy: -144.955 Base-Backbone interact. energy: 2.083 local terms energy: -145.600101 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -534.917860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.330579 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -145.671 Base-Backbone interact. energy: 2.342 local terms energy: -129.366125 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -36.252 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -502.598667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.598667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.535858 (E_RNA) where: Base-Base interactions energy: -371.130 where: short stacking energy: -137.849 Base-Backbone interact. energy: 1.310 local terms energy: -133.715714 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.397 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -494.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.178336 (E_RNA) where: Base-Base interactions energy: -368.171 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.059 local terms energy: -127.948526 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -507.113274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.113274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.409680 (E_RNA) where: Base-Base interactions energy: -368.573 where: short stacking energy: -131.013 Base-Backbone interact. energy: -1.094 local terms energy: -138.742936 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -363.505537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.505537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.102559 (E_RNA) where: Base-Base interactions energy: -276.898 where: short stacking energy: -103.987 Base-Backbone interact. energy: 3.011 local terms energy: -95.629427 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -615.086677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.086677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.233419 (E_RNA) where: Base-Base interactions energy: -445.018 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.004 local terms energy: -170.211040 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -52.981 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -602.242064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406954 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.010 local terms energy: -167.345511 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.645 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -588.638015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.638015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261965 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.002 local terms energy: -157.904701 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -591.810691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.810691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305932 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.837568 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -534.799986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.084365 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -146.414 Base-Backbone interact. energy: 0.321 local terms energy: -138.101078 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -40.861 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: 84 Temperature: 1.150000 Total energy: -523.724864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.724864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.514601 (E_RNA) where: Base-Base interactions energy: -384.354 where: short stacking energy: -142.590 Base-Backbone interact. energy: 1.500 local terms energy: -142.660567 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -506.986139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.986139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.049124 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.029 local terms energy: -128.577258 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -476.318335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.318335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.572087 (E_RNA) where: Base-Base interactions energy: -356.110 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.358 local terms energy: -123.104135 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 3.254 (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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -518.086283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.638781 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -144.117 Base-Backbone interact. energy: 0.195 local terms energy: -124.168502 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -41.005 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -347.751822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.751822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.027953 (E_RNA) where: Base-Base interactions energy: -259.198 where: short stacking energy: -96.817 Base-Backbone interact. energy: 0.607 local terms energy: -111.233573 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 16.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -610.948671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.948671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.196801 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.000 local terms energy: -167.266951 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.914 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -605.516416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.555877 (E_RNA) where: Base-Base interactions energy: -441.706 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.000 local terms energy: -163.849361 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -52.913 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -601.924722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.924722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255369 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.044 local terms energy: -163.850364 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.950 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -580.835151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078221 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.173 local terms energy: -155.869019 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -537.157299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.157299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.482578 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.450 local terms energy: -141.442691 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -525.699812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.699812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158500 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.197 local terms energy: -144.225095 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 3.459 (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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -508.323537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.323537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.942112 (E_RNA) where: Base-Base interactions energy: -379.633 where: short stacking energy: -144.899 Base-Backbone interact. energy: 0.840 local terms energy: -131.410655 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -512.265891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.265891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.550108 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.045 local terms energy: -135.096288 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -457.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.747425 (E_RNA) where: Base-Base interactions energy: -340.740 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.520 local terms energy: -118.487859 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -353.591692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.591692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.035108 (E_RNA) where: Base-Base interactions energy: -256.846 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.472 local terms energy: -106.716946 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -611.165740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.165740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.593171 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.001 local terms energy: -162.712659 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -600.829934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.829934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150020 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.122 local terms energy: -166.833463 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -609.443741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.651824 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.007 local terms energy: -166.834368 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -588.417823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718141 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.370 local terms energy: -160.956907 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -545.690225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.690225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763236 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -146.508 Base-Backbone interact. energy: 1.181 local terms energy: -151.292618 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -518.193558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.193558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377783 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -147.234 Base-Backbone interact. energy: 0.199 local terms energy: -142.816217 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -522.514885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.514885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764908 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.168 local terms energy: -140.239346 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -516.783435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.251552 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -155.358 Base-Backbone interact. energy: 1.818 local terms energy: -131.237225 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -449.330547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.330547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.991703 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -118.549 Base-Backbone interact. energy: 0.746 local terms energy: -115.378013 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 5.661 (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: 86 Temperature: 1.350000 Total energy: -368.956930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.956930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.402035 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -83.411 Base-Backbone interact. energy: -0.852 local terms energy: -112.112815 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.935727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.255454 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.003 local terms energy: -166.199914 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -606.200500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.200500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.289174 (E_RNA) where: Base-Base interactions energy: -449.487 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.003 local terms energy: -156.798835 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -51.882 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.229317 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.001 local terms energy: -153.098117 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.924 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -590.870313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108738 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.708 local terms energy: -152.856058 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.258 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -546.748224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.748224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058261 (E_RNA) where: Base-Base interactions energy: -402.140 where: short stacking energy: -147.431 Base-Backbone interact. energy: 1.394 local terms energy: -146.312268 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -515.660379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.660379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.996889 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -151.825 Base-Backbone interact. energy: 0.451 local terms energy: -146.561897 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -499.944478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.381038 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -136.092 Base-Backbone interact. energy: 0.650 local terms energy: -131.086110 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -520.735354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.735354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.306410 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -141.136 Base-Backbone interact. energy: 1.274 local terms energy: -136.664129 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -40.291 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -457.141893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.141893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.109028 (E_RNA) where: Base-Base interactions energy: -340.392 where: short stacking energy: -123.293 Base-Backbone interact. energy: -1.228 local terms energy: -118.488900 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -362.258849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.258849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.411115 (E_RNA) where: Base-Base interactions energy: -266.539 where: short stacking energy: -97.737 Base-Backbone interact. energy: -1.539 local terms energy: -104.332341 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 10.152 (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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.756579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839386 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.007 local terms energy: -167.052910 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.095 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: 88 Temperature: 0.950000 Total energy: -602.740027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.740027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911510 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.000 local terms energy: -169.213585 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -590.490810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005663 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.250 local terms energy: -153.944989 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -590.082679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328636 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.001 local terms energy: -154.651284 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -537.292450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.810861 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.351 local terms energy: -138.538383 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -501.557611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.557611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.279836 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.340 local terms energy: -126.654075 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 7.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -529.590516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.590516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.049395 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -152.713 Base-Backbone interact. energy: 0.388 local terms energy: -135.441373 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -500.743414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053892 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -137.949 Base-Backbone interact. energy: 0.219 local terms energy: -129.213218 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -449.201277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.201277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.198639 (E_RNA) where: Base-Base interactions energy: -335.530 where: short stacking energy: -121.716 Base-Backbone interact. energy: 1.136 local terms energy: -115.804653 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -349.504391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.201038 (E_RNA) where: Base-Base interactions energy: -260.639 where: short stacking energy: -94.562 Base-Backbone interact. energy: -1.328 local terms energy: -97.521746 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -609.052293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395513 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -175.093 Base-Backbone interact. energy: -0.045 local terms energy: -161.047981 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.349 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: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966273 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.008 local terms energy: -168.856168 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -590.962481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262522 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.037 local terms energy: -163.817844 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -554.139798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.139798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471802 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.308 local terms energy: -141.511829 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -38.546 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -587.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728077 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.042 local terms energy: -149.007877 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -497.118229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.118229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.808120 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -143.095 Base-Backbone interact. energy: 2.054 local terms energy: -130.549520 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -523.847167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.847167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.573993 (E_RNA) where: Base-Base interactions energy: -387.891 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.367 local terms energy: -136.316502 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -492.821172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.821172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819762 (E_RNA) where: Base-Base interactions energy: -357.822 where: short stacking energy: -137.090 Base-Backbone interact. energy: -0.208 local terms energy: -139.789653 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -427.553837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.553837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.056228 (E_RNA) where: Base-Base interactions energy: -323.994 where: short stacking energy: -126.104 Base-Backbone interact. energy: 0.538 local terms energy: -108.599744 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -375.820960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.820960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.057693 (E_RNA) where: Base-Base interactions energy: -278.352 where: short stacking energy: -88.899 Base-Backbone interact. energy: 1.187 local terms energy: -102.528335 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -609.221897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.221897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.483483 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -168.058 Base-Backbone interact. energy: 0.133 local terms energy: -166.813942 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -608.848640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981693 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.003 local terms energy: -169.945087 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.988 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: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -588.376540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618878 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.028 local terms energy: -156.690191 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -553.447839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.447839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875975 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -148.952 Base-Backbone interact. energy: 0.094 local terms energy: -142.475182 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -585.212348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400818 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.239 local terms energy: -152.723401 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -47.009 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -509.719381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.719381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.858685 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.310 local terms energy: -147.109665 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 8.139 (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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -502.640111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.640111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.676144 (E_RNA) where: Base-Base interactions energy: -368.558 where: short stacking energy: -134.425 Base-Backbone interact. energy: 0.156 local terms energy: -135.273673 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -38.746 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -508.070049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.070049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.093120 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -136.007 Base-Backbone interact. energy: 0.780 local terms energy: -128.382373 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -451.766309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.766309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.919647 (E_RNA) where: Base-Base interactions energy: -332.240 where: short stacking energy: -128.313 Base-Backbone interact. energy: 1.234 local terms energy: -126.914072 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -418.776043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.776043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.540350 (E_RNA) where: Base-Base interactions energy: -311.562 where: short stacking energy: -120.962 Base-Backbone interact. energy: 0.591 local terms energy: -112.569422 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -608.377593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.536958 (E_RNA) where: Base-Base interactions energy: -446.860 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.041 local terms energy: -162.132036 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -604.761311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.761311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.863786 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.001 local terms energy: -159.393310 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.303 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -601.051883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.127510 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.003 local terms energy: -156.182061 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -592.506572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835904 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.396 local terms energy: -160.538657 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.274 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -546.328852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168293 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -149.218 Base-Backbone interact. energy: 0.135 local terms energy: -146.265939 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -502.354649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.354649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227390 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -133.252 Base-Backbone interact. energy: 0.286 local terms energy: -141.006273 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.873 (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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -498.924018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.924018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.223605 (E_RNA) where: Base-Base interactions energy: -374.752 where: short stacking energy: -134.202 Base-Backbone interact. energy: 0.761 local terms energy: -128.231857 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -514.431138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.431138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.102658 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -142.961 Base-Backbone interact. energy: 0.135 local terms energy: -124.792318 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -424.661718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.661718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.012749 (E_RNA) where: Base-Base interactions energy: -313.964 where: short stacking energy: -113.738 Base-Backbone interact. energy: -1.696 local terms energy: -114.352193 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -27.779 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: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -402.900203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.900203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.504291 (E_RNA) where: Base-Base interactions energy: -310.645 where: short stacking energy: -119.064 Base-Backbone interact. energy: 0.740 local terms energy: -99.598708 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 6.604 (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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -606.760448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.760448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820080 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.010 local terms energy: -162.091451 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -51.580 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -607.649407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.649407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922059 (E_RNA) where: Base-Base interactions energy: -445.146 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.002 local terms energy: -162.774277 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -602.167851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.167851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240274 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.043 local terms energy: -163.274592 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.907 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -586.080320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.080320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.096311 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.001 local terms energy: -150.790257 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -543.835174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.835174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188400 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.565 local terms energy: -142.342160 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -38.176 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -530.425465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.425465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.290043 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.164 local terms energy: -147.100564 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 2.865 (S_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: 92 Temperature: 1.200000 Total energy: -516.575998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.012077 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -138.580 Base-Backbone interact. energy: 6.809 local terms energy: -136.593141 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -524.887464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.887464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270322 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -134.918 Base-Backbone interact. energy: 0.541 local terms energy: -142.443874 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -39.792 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -411.115489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.115489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.068206 (E_RNA) where: Base-Base interactions energy: -310.813 where: short stacking energy: -108.637 Base-Backbone interact. energy: 8.196 local terms energy: -115.450899 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 6.953 (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: 92 Temperature: 1.350000 Total energy: -419.595171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.595171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.719450 (E_RNA) where: Base-Base interactions energy: -311.739 where: short stacking energy: -116.878 Base-Backbone interact. energy: 4.683 local terms energy: -115.662888 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.375999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.375999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.768723 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.043 local terms energy: -159.945887 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -596.314146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.314146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350444 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.005 local terms energy: -160.741775 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.474 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -594.504272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780589 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -162.693502 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -577.596154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013597 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.004 local terms energy: -149.329716 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -545.236103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.236103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.365450 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -153.707 Base-Backbone interact. energy: 0.838 local terms energy: -137.032766 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -580.139904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565112 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.004 local terms energy: -150.040936 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -516.720588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.720588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.112593 (E_RNA) where: Base-Base interactions energy: -377.225 where: short stacking energy: -144.825 Base-Backbone interact. energy: -0.144 local terms energy: -140.743822 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -36.167 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -529.031123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.031123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137984 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.348 local terms energy: -138.247134 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -423.351739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.351739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.163107 (E_RNA) where: Base-Base interactions energy: -298.029 where: short stacking energy: -111.715 Base-Backbone interact. energy: -1.757 local terms energy: -127.377227 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -411.730983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.730983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.848838 (E_RNA) where: Base-Base interactions energy: -317.097 where: short stacking energy: -111.789 Base-Backbone interact. energy: 9.061 local terms energy: -106.812676 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 3.118 (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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -610.938476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.234113 (E_RNA) where: Base-Base interactions energy: -446.387 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.162 local terms energy: -164.684851 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.279 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: 94 Temperature: 0.950000 Total energy: -589.622667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799511 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.273 local terms energy: -155.135050 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -585.738174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.079776 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.004 local terms energy: -160.912365 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -597.355884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.355884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522883 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.007 local terms energy: -164.100324 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -590.923902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264421 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.001 local terms energy: -166.006529 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -52.981 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -528.501171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.257041 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -154.427 Base-Backbone interact. energy: 0.136 local terms energy: -126.156839 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -38.055 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -532.669173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.669173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640011 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -147.237 Base-Backbone interact. energy: 0.659 local terms energy: -145.431172 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -39.311 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -509.352060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.352060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399302 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -145.373 Base-Backbone interact. energy: 2.072 local terms energy: -125.077777 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -398.343961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.343961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.598769 (E_RNA) where: Base-Base interactions energy: -311.905 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.366 local terms energy: -93.327430 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -412.720208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.720208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.453298 (E_RNA) where: Base-Base interactions energy: -311.038 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.622 local terms energy: -104.792770 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 3.733 (S_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: 95 Temperature: 0.900000 Total energy: -607.720983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.720983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769898 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.010 local terms energy: -169.621415 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -597.873351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993705 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.126 local terms energy: -160.901719 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -594.050609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185158 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.011 local terms energy: -152.276434 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -596.459670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.459670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701616 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.001 local terms energy: -158.062749 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -51.079 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -580.020889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290598 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.002 local terms energy: -148.132296 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.473 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -535.760414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.760414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847600 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.226 local terms energy: -136.759655 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -40.939 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -531.191746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.191746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845202 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.367 local terms energy: -152.624867 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -37.176 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -513.534806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627057 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -142.230 Base-Backbone interact. energy: 0.892 local terms energy: -124.908522 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 1.092 (S_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: 95 Temperature: 1.300000 Total energy: -396.565706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.565706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.699383 (E_RNA) where: Base-Base interactions energy: -287.346 where: short stacking energy: -104.600 Base-Backbone interact. energy: 8.813 local terms energy: -126.166369 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -398.904579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.904579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.456715 (E_RNA) where: Base-Base interactions energy: -311.055 where: short stacking energy: -107.085 Base-Backbone interact. energy: 1.304 local terms energy: -94.705895 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -612.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.890923 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.001 local terms energy: -169.046263 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -606.820670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.925434 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.001 local terms energy: -165.083951 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.628 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -595.560502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792569 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.041 local terms energy: -156.446483 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -578.282826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.745662 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.177 local terms energy: -147.745765 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -593.817630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053988 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.005 local terms energy: -163.989246 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -534.720736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.720736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542122 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -147.602 Base-Backbone interact. energy: 1.703 local terms energy: -140.807734 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -527.224458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.224458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.627376 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -145.846 Base-Backbone interact. energy: 3.735 local terms energy: -140.365508 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -43.515 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: 96 Temperature: 1.250000 Total energy: -507.468761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.468761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.435247 (E_RNA) where: Base-Base interactions energy: -380.579 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.101 local terms energy: -127.754985 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -393.384440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.384440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.655594 (E_RNA) where: Base-Base interactions energy: -296.017 where: short stacking energy: -110.815 Base-Backbone interact. energy: 5.076 local terms energy: -110.715526 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 8.271 (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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -379.436054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.436054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.234187 (E_RNA) where: Base-Base interactions energy: -290.016 where: short stacking energy: -105.535 Base-Backbone interact. energy: 0.532 local terms energy: -96.749797 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -610.803405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.803405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.105446 (E_RNA) where: Base-Base interactions energy: -446.142 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.000 local terms energy: -164.963518 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -53.268 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -605.973087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.245514 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.001 local terms energy: -168.373462 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -605.461819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917095 (E_RNA) where: Base-Base interactions energy: -440.696 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.587 local terms energy: -164.633725 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.767 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: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -585.634184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.634184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051716 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.042 local terms energy: -148.470993 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -575.338535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729950 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.058 local terms energy: -159.460780 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -537.441573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.894682 (E_RNA) where: Base-Base interactions energy: -397.441 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.321 local terms energy: -140.133091 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.107 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -524.430235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.430235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.065845 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -148.303 Base-Backbone interact. energy: 1.567 local terms energy: -141.848983 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -519.536264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.536264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.347529 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -136.035 Base-Backbone interact. energy: 0.666 local terms energy: -133.152468 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -414.592585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.592585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.489361 (E_RNA) where: Base-Base interactions energy: -302.588 where: short stacking energy: -112.713 Base-Backbone interact. energy: -2.083 local terms energy: -120.817641 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -376.841886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.841886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.333925 (E_RNA) where: Base-Base interactions energy: -274.404 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.316 local terms energy: -110.517635 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -610.473996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.473996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586874 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.000 local terms energy: -166.774177 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -595.614621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942411 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.009 local terms energy: -159.318647 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -597.722712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.815248 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.010 local terms energy: -160.210097 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -598.125648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.125648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384093 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.000 local terms energy: -163.261272 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -583.259900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.517818 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -155.021344 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -546.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.077314 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -156.068 Base-Backbone interact. energy: 3.566 local terms energy: -135.125574 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -523.617711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.232088 (E_RNA) where: Base-Base interactions energy: -388.669 where: short stacking energy: -145.672 Base-Backbone interact. energy: 0.705 local terms energy: -138.037292 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -512.657421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.657421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.351662 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -141.379 Base-Backbone interact. energy: 2.979 local terms energy: -144.172161 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 2.694 (S_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: 98 Temperature: 1.300000 Total energy: -419.006019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.006019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.791063 (E_RNA) where: Base-Base interactions energy: -319.397 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.273 local terms energy: -105.120759 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 5.785 (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: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -405.447275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.447275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.633161 (E_RNA) where: Base-Base interactions energy: -299.643 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.643 local terms energy: -110.346182 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.504421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781214 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.009 local terms energy: -172.138337 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.206 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: 99 Temperature: 0.950000 Total energy: -603.449981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.449981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766888 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.007 local terms energy: -163.464879 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -610.216811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.216811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605704 (E_RNA) where: Base-Base interactions energy: -447.667 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.315 local terms energy: -162.623464 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -592.513806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834150 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.000 local terms energy: -155.643890 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -577.938663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.938663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108614 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.002 local terms energy: -149.468353 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -523.893581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.893581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928603 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.173 local terms energy: -135.712145 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -528.310890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.310890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326381 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.129 local terms energy: -147.190407 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -519.618750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.618750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.223627 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -141.155 Base-Backbone interact. energy: -1.107 local terms energy: -139.902965 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -405.581857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.581857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.356098 (E_RNA) where: Base-Base interactions energy: -301.989 where: short stacking energy: -113.178 Base-Backbone interact. energy: -0.595 local terms energy: -110.772272 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -402.450763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.450763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.844331 (E_RNA) where: Base-Base interactions energy: -300.811 where: short stacking energy: -103.698 Base-Backbone interact. energy: 1.304 local terms energy: -112.337506 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.882141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217733 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.872459 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.834 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -600.218691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501896 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.002 local terms energy: -165.118184 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.738 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: 100 Temperature: 1.000000 Total energy: -595.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896415 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.000 local terms energy: -161.485750 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.162 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.760253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042260 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.007 local terms energy: -160.233549 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -581.203780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353360 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.004 local terms energy: -157.210050 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -542.578347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.578347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006538 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -152.848 Base-Backbone interact. energy: 1.427 local terms energy: -135.167639 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -39.894 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: 100 Temperature: 1.200000 Total energy: -525.193682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.483269 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -144.980 Base-Backbone interact. energy: 1.158 local terms energy: -132.584431 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -523.478672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.478672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.185989 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -148.856 Base-Backbone interact. energy: 1.026 local terms energy: -136.474137 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -430.416353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.416353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.927803 (E_RNA) where: Base-Base interactions energy: -328.219 where: short stacking energy: -116.910 Base-Backbone interact. energy: 3.326 local terms energy: -112.035368 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -391.550027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.550027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.238789 (E_RNA) where: Base-Base interactions energy: -274.400 where: short stacking energy: -99.552 Base-Backbone interact. energy: 0.280 local terms energy: -126.292609 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -603.810664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.810664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852868 (E_RNA) where: Base-Base interactions energy: -447.809 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.002 local terms energy: -156.041775 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.831 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: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -593.108108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609200 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.001 local terms energy: -170.018164 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -600.607703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722997 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.002 local terms energy: -161.121567 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -586.364945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736838 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.013 local terms energy: -157.959945 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -583.341421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526721 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.012 local terms energy: -155.450000 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.538944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148293 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -148.549 Base-Backbone interact. energy: 1.947 local terms energy: -136.971050 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -539.693174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.693174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.634357 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -155.228 Base-Backbone interact. energy: 8.982 local terms energy: -149.429311 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -41.453 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: 101 Temperature: 1.250000 Total energy: -518.920386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.789501 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -135.397 Base-Backbone interact. energy: 0.902 local terms energy: -142.635150 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -398.705148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.705148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.282010 (E_RNA) where: Base-Base interactions energy: -306.502 where: short stacking energy: -123.839 Base-Backbone interact. energy: 5.030 local terms energy: -105.810033 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -427.152075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.152075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.525691 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -104.871 Base-Backbone interact. energy: 0.223 local terms energy: -118.791301 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -603.650094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906604 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.001 local terms energy: -168.938585 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -609.324503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.324503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.631233 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.289 local terms energy: -166.602051 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -591.460318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880345 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.817647 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.242 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -574.776371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117898 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.003 local terms energy: -150.423347 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.570 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: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -546.455946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.455946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.668728 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -153.576 Base-Backbone interact. energy: 2.007 local terms energy: -133.662560 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -573.102667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367657 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.096 local terms energy: -147.422393 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -520.513931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.513931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147433 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -147.743 Base-Backbone interact. energy: 3.266 local terms energy: -126.460550 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -513.387415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.387415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.928575 (E_RNA) where: Base-Base interactions energy: -385.691 where: short stacking energy: -146.723 Base-Backbone interact. energy: 8.386 local terms energy: -137.623344 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -40.511 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -430.609874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.609874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.232502 (E_RNA) where: Base-Base interactions energy: -316.674 where: short stacking energy: -111.303 Base-Backbone interact. energy: 3.059 local terms energy: -120.617696 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -390.746368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.746368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.440885 (E_RNA) where: Base-Base interactions energy: -289.990 where: short stacking energy: -104.565 Base-Backbone interact. energy: -1.242 local terms energy: -109.208854 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 9.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -607.211929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263041 (E_RNA) where: Base-Base interactions energy: -448.639 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.000 local terms energy: -158.623242 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -597.730428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899459 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -167.388 Base-Backbone interact. energy: 0.147 local terms energy: -160.722208 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.416943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490705 (E_RNA) where: Base-Base interactions energy: -441.700 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.000 local terms energy: -158.789753 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -541.889719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.889719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.179381 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.057 local terms energy: -151.203062 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -580.928615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609413 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.345 local terms energy: -160.735096 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -568.902648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060479 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.001 local terms energy: -147.096126 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -520.264191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.264191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.710807 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -149.624 Base-Backbone interact. energy: 7.259 local terms energy: -131.483741 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -494.587518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.587518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.993440 (E_RNA) where: Base-Base interactions energy: -362.563 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.903 local terms energy: -131.527445 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -34.735 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -420.055717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.055717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.646234 (E_RNA) where: Base-Base interactions energy: -298.324 where: short stacking energy: -102.608 Base-Backbone interact. energy: 1.165 local terms energy: -126.486826 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -407.548582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.548582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.361385 (E_RNA) where: Base-Base interactions energy: -301.529 where: short stacking energy: -104.670 Base-Backbone interact. energy: 1.436 local terms energy: -115.268332 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -615.926550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.926550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.946746 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -173.762651 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -601.756671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.756671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895678 (E_RNA) where: Base-Base interactions energy: -445.101 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.000 local terms energy: -156.794713 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.925 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -593.697554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.697554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994106 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -166.568118 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.724 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -551.913882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.913882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.285399 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -159.566 Base-Backbone interact. energy: 2.673 local terms energy: -141.515548 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -592.329522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.329522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405580 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.002 local terms energy: -150.931763 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -579.592490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802061 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.002 local terms energy: -157.240122 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -505.681589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.681589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.771642 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -133.427 Base-Backbone interact. energy: 4.068 local terms energy: -131.942822 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -516.083919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.372540 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -146.329 Base-Backbone interact. energy: 1.795 local terms energy: -132.175157 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -413.564656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.564656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.499310 (E_RNA) where: Base-Base interactions energy: -319.961 where: short stacking energy: -115.483 Base-Backbone interact. energy: 3.073 local terms energy: -104.611418 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 7.935 (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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -419.264320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.264320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.872727 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -106.919 Base-Backbone interact. energy: 5.510 local terms energy: -119.284383 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -608.493342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.493342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.723023 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.001 local terms energy: -165.012570 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -603.549645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.549645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841504 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.002 local terms energy: -160.267611 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.037 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -594.722454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839499 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.000 local terms energy: -158.017278 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -47.093 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -591.806564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165406 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.010 local terms energy: -160.339163 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -545.742629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.742629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155170 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.189 local terms energy: -140.734935 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -42.307 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -576.595261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716910 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.013 local terms energy: -144.019333 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -521.690274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.690274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561298 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -144.963 Base-Backbone interact. energy: 1.615 local terms energy: -137.877099 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -525.136807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.136807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.202688 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -147.992 Base-Backbone interact. energy: 1.471 local terms energy: -137.373024 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -426.616802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.616802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.067656 (E_RNA) where: Base-Base interactions energy: -301.840 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.925 local terms energy: -132.302983 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -403.599079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.599079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.189505 (E_RNA) where: Base-Base interactions energy: -297.010 where: short stacking energy: -109.802 Base-Backbone interact. energy: 4.914 local terms energy: -117.093493 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -612.550474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.550474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.679191 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.001 local terms energy: -170.862125 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -601.858175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.310645 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.001 local terms energy: -157.225813 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -594.320852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562377 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.001 local terms energy: -162.094539 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -591.612749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680014 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.165 local terms energy: -156.662438 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -572.890511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.890511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126384 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.004 local terms energy: -139.402157 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -547.572336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.572336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877831 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -148.884 Base-Backbone interact. energy: 5.301 local terms energy: -154.313865 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -537.284587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.284587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511194 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -148.119 Base-Backbone interact. energy: 7.572 local terms energy: -140.684917 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -507.748141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.103426 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -133.863 Base-Backbone interact. energy: 1.349 local terms energy: -129.370547 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.571 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -417.687423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.687423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.172271 (E_RNA) where: Base-Base interactions energy: -314.229 where: short stacking energy: -116.405 Base-Backbone interact. energy: 2.300 local terms energy: -112.242649 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -425.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.744759 (E_RNA) where: Base-Base interactions energy: -322.020 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.119 local terms energy: -106.605723 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 3.106 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -602.177703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.177703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.359947 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.007 local terms energy: -161.571026 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.621 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -599.898909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104967 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.002 local terms energy: -162.151501 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.802 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -587.431267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520874 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -164.115 Base-Backbone interact. energy: 0.578 local terms energy: -150.570099 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -47.023 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -592.348376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.348376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542011 (E_RNA) where: Base-Base interactions energy: -442.720 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.001 local terms energy: -149.820639 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.436 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -583.866070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953460 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.123 local terms energy: -160.191770 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -532.602531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.602531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.102962 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -149.339 Base-Backbone interact. energy: 3.298 local terms energy: -142.003699 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -36.919 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -531.054477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.054477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.413307 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -137.361 Base-Backbone interact. energy: 1.328 local terms energy: -151.989443 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -480.320600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.320600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.402041 (E_RNA) where: Base-Base interactions energy: -363.566 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.210 local terms energy: -118.625398 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 2.081 (S_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: 107 Temperature: 1.300000 Total energy: -417.437744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.437744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.961229 (E_RNA) where: Base-Base interactions energy: -311.543 where: short stacking energy: -100.753 Base-Backbone interact. energy: 1.813 local terms energy: -111.231631 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 3.523 (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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -433.328903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.328903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.571819 (E_RNA) where: Base-Base interactions energy: -328.697 where: short stacking energy: -121.205 Base-Backbone interact. energy: 0.495 local terms energy: -111.370088 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.330608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.530481 (E_RNA) where: Base-Base interactions energy: -440.059 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.125 local terms energy: -170.345991 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -49.583 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.010909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.010909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115629 (E_RNA) where: Base-Base interactions energy: -446.124 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.000 local terms energy: -157.991783 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -598.194376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532882 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.000 local terms energy: -165.389915 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -595.472209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561988 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.003 local terms energy: -163.133203 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -582.027424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.192660 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.001 local terms energy: -149.834033 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -540.471088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.471088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113175 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.607 local terms energy: -132.545209 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -44.090 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -531.017546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.017546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.191382 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -139.101 Base-Backbone interact. energy: 7.395 local terms energy: -148.964142 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -500.185236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.185236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928896 (E_RNA) where: Base-Base interactions energy: -364.589 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.324 local terms energy: -137.016434 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 1.744 (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: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -419.210151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.210151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.115304 (E_RNA) where: Base-Base interactions energy: -307.484 where: short stacking energy: -112.620 Base-Backbone interact. energy: 3.432 local terms energy: -119.063322 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -428.341620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.341620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.863966 (E_RNA) where: Base-Base interactions energy: -315.535 where: short stacking energy: -110.880 Base-Backbone interact. energy: 3.841 local terms energy: -124.170693 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -615.549218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.549218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.725193 (E_RNA) where: Base-Base interactions energy: -450.170 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.001 local terms energy: -165.554088 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.534672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984655 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.131 local terms energy: -166.850137 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -52.739 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -586.064058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426359 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -149.450429 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.784 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: 109 Temperature: 1.050000 Total energy: -594.583117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602302 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.185427 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -47.790 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -575.477691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055690 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -163.989 Base-Backbone interact. energy: 3.657 local terms energy: -150.731976 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -47.555 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -534.600721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050115 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -144.972 Base-Backbone interact. energy: 0.693 local terms energy: -139.598709 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -40.829 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -534.596148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.596148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357369 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -150.947 Base-Backbone interact. energy: 0.227 local terms energy: -127.203624 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -499.944804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.481293 (E_RNA) where: Base-Base interactions energy: -362.725 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.572 local terms energy: -138.185174 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -426.502179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.502179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.197415 (E_RNA) where: Base-Base interactions energy: -315.750 where: short stacking energy: -105.627 Base-Backbone interact. energy: 0.978 local terms energy: -117.426183 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -359.257317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.257317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.704096 (E_RNA) where: Base-Base interactions energy: -278.464 where: short stacking energy: -97.373 Base-Backbone interact. energy: 2.126 local terms energy: -90.366208 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -611.916099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.916099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.921027 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.004 local terms energy: -167.588606 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -594.113780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408075 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.003 local terms energy: -164.390449 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -588.714162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.714162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871357 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.001 local terms energy: -158.616191 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.896 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: 110 Temperature: 1.050000 Total energy: -584.487060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710416 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.003 local terms energy: -152.567246 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.496 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -580.058530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.058530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758001 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.001 local terms energy: -149.007072 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -535.089796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.528516 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -146.940 Base-Backbone interact. energy: 0.540 local terms energy: -143.383253 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -38.074 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -530.113305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.113305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810744 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -150.588 Base-Backbone interact. energy: 4.229 local terms energy: -144.209899 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -40.802 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -502.702113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.702113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683559 (E_RNA) where: Base-Base interactions energy: -372.008 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.323 local terms energy: -131.352378 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -415.595241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.595241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.726567 (E_RNA) where: Base-Base interactions energy: -299.705 where: short stacking energy: -114.672 Base-Backbone interact. energy: 0.849 local terms energy: -122.871180 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -397.390170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.390170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.368782 (E_RNA) where: Base-Base interactions energy: -300.591 where: short stacking energy: -106.398 Base-Backbone interact. energy: 0.157 local terms energy: -100.934870 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -622.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.963900 (E_RNA) where: Base-Base interactions energy: -451.150 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.004 local terms energy: -171.810843 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -603.783806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.783806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906865 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.003 local terms energy: -167.437338 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.479 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -597.654757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.833026 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.007 local terms energy: -159.982929 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.595 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: 111 Temperature: 1.050000 Total energy: -593.836304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180341 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.162 local terms energy: -158.099622 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -586.384670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541435 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.001 local terms energy: -152.468013 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.852 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -534.763130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.763130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388542 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.227 local terms energy: -134.587317 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.005 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -526.903681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.903681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362817 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -152.314 Base-Backbone interact. energy: 1.045 local terms energy: -133.922422 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -510.625290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777271 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.557 local terms energy: -125.675259 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -412.333233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.333233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.372511 (E_RNA) where: Base-Base interactions energy: -313.403 where: short stacking energy: -111.970 Base-Backbone interact. energy: 1.175 local terms energy: -107.144434 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -433.748360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.748360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.736858 (E_RNA) where: Base-Base interactions energy: -329.534 where: short stacking energy: -113.925 Base-Backbone interact. energy: 0.890 local terms energy: -108.093075 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 2.988 (S_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: 112 Temperature: 0.900000 Total energy: -609.960592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.960592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.111166 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.002 local terms energy: -169.394532 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -602.497286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959101 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.587 local terms energy: -160.057850 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -604.145771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.145771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404796 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.001 local terms energy: -166.796431 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -587.989901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208973 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -169.406 Base-Backbone interact. energy: 0.628 local terms energy: -151.446078 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.561 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -582.798160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545409 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.001 local terms energy: -146.771997 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -534.304902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.304902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.589307 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.231 local terms energy: -136.371122 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 1.284 (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: 112 Temperature: 1.200000 Total energy: -538.352347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.352347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.294622 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.610 local terms energy: -142.460105 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -42.449 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -507.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.853171 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -144.464 Base-Backbone interact. energy: 0.653 local terms energy: -129.866910 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -415.648292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.648292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.966869 (E_RNA) where: Base-Base interactions energy: -329.662 where: short stacking energy: -121.244 Base-Backbone interact. energy: -0.818 local terms energy: -90.486208 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -438.896734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.896734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.701409 (E_RNA) where: Base-Base interactions energy: -322.355 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.132 local terms energy: -119.214399 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.723817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.723817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870881 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.001 local terms energy: -169.148485 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -603.228655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.228655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686767 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.004 local terms energy: -165.773109 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -599.759730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822687 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -160.745175 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.484 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: 113 Temperature: 1.050000 Total energy: -581.481405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.700925 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.001 local terms energy: -156.583497 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -49.535 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: 113 Temperature: 1.100000 Total energy: -588.893061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.012207 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.005 local terms energy: -165.506884 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.063 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -543.780782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.780782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307617 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -146.241 Base-Backbone interact. energy: 6.925 local terms energy: -142.839296 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -533.924533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.924533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.377256 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -150.098 Base-Backbone interact. energy: 0.413 local terms energy: -138.227001 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -38.715 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -504.447513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423954 (E_RNA) where: Base-Base interactions energy: -386.667 where: short stacking energy: -137.250 Base-Backbone interact. energy: 1.630 local terms energy: -120.386790 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -432.025425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.025425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.501506 (E_RNA) where: Base-Base interactions energy: -319.627 where: short stacking energy: -115.852 Base-Backbone interact. energy: 8.686 local terms energy: -125.559814 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -468.062402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.062402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.770679 (E_RNA) where: Base-Base interactions energy: -348.207 where: short stacking energy: -122.479 Base-Backbone interact. energy: 4.736 local terms energy: -128.299292 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -612.088968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.088968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.442090 (E_RNA) where: Base-Base interactions energy: -444.724 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.006 local terms energy: -167.711756 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -52.459 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -601.700073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740938 (E_RNA) where: Base-Base interactions energy: -447.530 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.000 local terms energy: -154.210366 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.925 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -595.427823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.312831 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.122 local terms energy: -167.543100 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.191017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.191017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410966 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.006 local terms energy: -155.257146 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.866 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: 114 Temperature: 1.100000 Total energy: -582.498403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793759 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.005 local terms energy: -157.029925 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -542.892165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.892165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506715 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -153.267 Base-Backbone interact. energy: 2.531 local terms energy: -132.809096 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -500.311690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.696627 (E_RNA) where: Base-Base interactions energy: -380.837 where: short stacking energy: -138.728 Base-Backbone interact. energy: 0.385 local terms energy: -120.244417 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -39.263 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -519.729649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.729649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.102807 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -149.543 Base-Backbone interact. energy: 1.765 local terms energy: -120.135828 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -40.091 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -492.438175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.973248 (E_RNA) where: Base-Base interactions energy: -359.393 where: short stacking energy: -131.334 Base-Backbone interact. energy: -0.263 local terms energy: -138.317258 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -421.455174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.455174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.237335 (E_RNA) where: Base-Base interactions energy: -315.927 where: short stacking energy: -110.466 Base-Backbone interact. energy: 2.891 local terms energy: -112.200632 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -608.172109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358626 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.043 local terms energy: -161.366224 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.719 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: 115 Temperature: 0.950000 Total energy: -600.688051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238621 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.002 local terms energy: -156.307746 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -596.055942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508096 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.175 local terms energy: -160.502676 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.434 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -595.598307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690455 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.001 local terms energy: -154.880976 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -582.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.740073 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.290 local terms energy: -158.127963 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -544.195549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.195549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450974 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.496 local terms energy: -132.672266 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -528.797639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.575126 (E_RNA) where: Base-Base interactions energy: -391.797 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.276 local terms energy: -137.502020 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -517.632095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.632095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.072616 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.460 local terms energy: -119.672237 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -484.229921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.229921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.988620 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -133.551 Base-Backbone interact. energy: 0.465 local terms energy: -117.571457 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -37.247 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: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -418.654666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.654666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.757591 (E_RNA) where: Base-Base interactions energy: -308.793 where: short stacking energy: -114.575 Base-Backbone interact. energy: -0.219 local terms energy: -112.745906 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -25.249 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -605.247720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405182 (E_RNA) where: Base-Base interactions energy: -456.158 where: short stacking energy: -176.439 Base-Backbone interact. energy: -0.156 local terms energy: -149.090806 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.849 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -603.282750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.762232 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.156 local terms energy: -158.670051 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.479 (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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -599.219410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311132 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.002 local terms energy: -168.171166 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -599.530374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751615 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -170.229 Base-Backbone interact. energy: 0.625 local terms energy: -162.645988 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.712 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -582.638500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005087 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.606579 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -49.152 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -529.180407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.180407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.365232 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.636 local terms energy: -132.683551 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -41.047 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: 116 Temperature: 1.200000 Total energy: -518.802102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.802102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124985 (E_RNA) where: Base-Base interactions energy: -382.278 where: short stacking energy: -140.015 Base-Backbone interact. energy: -1.199 local terms energy: -136.648497 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -507.806975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.806975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.323044 (E_RNA) where: Base-Base interactions energy: -376.882 where: short stacking energy: -143.962 Base-Backbone interact. energy: 1.307 local terms energy: -135.748453 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -485.278063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.278063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.980752 (E_RNA) where: Base-Base interactions energy: -357.259 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.042 local terms energy: -129.816439 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -383.163598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.163598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.005073 (E_RNA) where: Base-Base interactions energy: -288.979 where: short stacking energy: -98.967 Base-Backbone interact. energy: 0.338 local terms energy: -103.363742 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -600.563260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769575 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.000 local terms energy: -171.020212 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -612.316167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.316167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.502118 (E_RNA) where: Base-Base interactions energy: -445.877 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.280 local terms energy: -166.345315 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -605.519861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770086 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -165.071611 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.176 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -588.808586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022430 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.000 local terms energy: -158.284089 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -47.653 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -589.367721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083058 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.009 local terms energy: -159.082995 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -533.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453991 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.340 local terms energy: -143.994310 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.564 (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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -532.215372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.839832 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -147.286 Base-Backbone interact. energy: 3.257 local terms energy: -143.488633 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.878 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -484.197485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.197485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812385 (E_RNA) where: Base-Base interactions energy: -357.860 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.402 local terms energy: -128.550190 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -524.957788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.957788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.424462 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -147.212 Base-Backbone interact. energy: 1.101 local terms energy: -140.426231 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -407.717116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.717116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.435291 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -106.356 Base-Backbone interact. energy: 4.646 local terms energy: -110.989373 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -600.814079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.814079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.982095 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.012 local terms energy: -160.070648 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.338163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512914 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.002 local terms energy: -155.342715 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.689 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: 118 Temperature: 1.000000 Total energy: -603.273190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783875 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.002 local terms energy: -164.923017 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -590.201947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314641 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.157 local terms energy: -153.961748 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.794 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -583.135428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930499 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.004 local terms energy: -153.525945 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -536.576270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.748419 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.014 local terms energy: -138.465435 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -37.653 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -531.816311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.489605 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.110 local terms energy: -134.931380 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.711 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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -527.277581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.277581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.607012 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.238 local terms energy: -135.092396 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -39.008 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -500.414783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.652656 (E_RNA) where: Base-Base interactions energy: -368.200 where: short stacking energy: -134.486 Base-Backbone interact. energy: 1.231 local terms energy: -134.683402 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -36.697 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -409.869944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.869944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.806480 (E_RNA) where: Base-Base interactions energy: -310.556 where: short stacking energy: -107.390 Base-Backbone interact. energy: 2.140 local terms energy: -106.390609 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -604.281384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.492188 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.027 local terms energy: -164.661300 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.978 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -606.433976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468396 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.001 local terms energy: -162.959849 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -602.517364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821761 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.001 local terms energy: -164.042607 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -593.594897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.594897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738649 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.002 local terms energy: -162.757917 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -591.446163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712813 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.000 local terms energy: -163.861008 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -529.503190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.503190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.533551 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -148.752 Base-Backbone interact. energy: 2.859 local terms energy: -144.314876 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -525.257443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.257443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895738 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -144.206 Base-Backbone interact. energy: 3.118 local terms energy: -137.121718 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -40.113 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: 119 Temperature: 1.250000 Total energy: -501.438966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.438966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.135997 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -135.629 Base-Backbone interact. energy: 0.014 local terms energy: -129.298109 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -502.361614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.361614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.174772 (E_RNA) where: Base-Base interactions energy: -366.267 where: short stacking energy: -136.282 Base-Backbone interact. energy: 1.721 local terms energy: -139.627807 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.813 (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: 119 Temperature: 1.350000 Total energy: -413.913998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.913998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.915248 (E_RNA) where: Base-Base interactions energy: -312.809 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.969 local terms energy: -105.137734 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 5.001 (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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -614.328758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.328758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.714515 (E_RNA) where: Base-Base interactions energy: -447.081 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.001 local terms energy: -167.633110 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -604.328119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451389 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.008 local terms energy: -162.685455 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.775 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -595.997168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357432 (E_RNA) where: Base-Base interactions energy: -442.123 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -154.232638 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -593.108387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260589 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.006 local terms energy: -161.159437 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -587.204658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528673 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -158.197432 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -515.745619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.745619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.943846 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -143.992 Base-Backbone interact. energy: -1.224 local terms energy: -137.353832 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -514.893018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.893018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.553238 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.100 local terms energy: -141.469498 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -508.559483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.559483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.147606 (E_RNA) where: Base-Base interactions energy: -382.748 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.373 local terms energy: -126.026600 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -39.404 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -491.919475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.919475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.936818 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -138.930 Base-Backbone interact. energy: 1.476 local terms energy: -116.240047 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -405.448016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.448016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.096459 (E_RNA) where: Base-Base interactions energy: -313.008 where: short stacking energy: -108.680 Base-Backbone interact. energy: 1.170 local terms energy: -100.259016 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -615.011154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.011154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142040 (E_RNA) where: Base-Base interactions energy: -442.475 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.003 local terms energy: -172.664073 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -601.679623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.263304 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.000 local terms energy: -163.777956 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.690 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -592.566204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600683 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.028 local terms energy: -159.524834 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -592.694871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.694871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002494 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.879046 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -48.507 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: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -589.464445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.464445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000158 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.003 local terms energy: -156.868877 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -515.890731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.890731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.336067 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -151.436 Base-Backbone interact. energy: 0.631 local terms energy: -122.620039 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -515.986600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.488823 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -143.519 Base-Backbone interact. energy: 2.207 local terms energy: -122.398898 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -39.840 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -482.787399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.787399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.372709 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.716 local terms energy: -132.755407 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -514.251212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.251212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.087803 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -142.233 Base-Backbone interact. energy: -0.279 local terms energy: -138.439361 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -388.536566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.536566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.857188 (E_RNA) where: Base-Base interactions energy: -290.490 where: short stacking energy: -100.245 Base-Backbone interact. energy: -0.440 local terms energy: -110.927034 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 13.321 (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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -616.290266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.431433 (E_RNA) where: Base-Base interactions energy: -447.824 where: short stacking energy: -174.994 Base-Backbone interact. energy: -0.001 local terms energy: -168.606269 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -51.937 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: 122 Temperature: 0.950000 Total energy: -602.016394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506469 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.006 local terms energy: -162.138799 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -597.429863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832321 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.001 local terms energy: -162.161201 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -597.765233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911551 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.001 local terms energy: -157.393419 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -46.490 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: 122 Temperature: 1.100000 Total energy: -597.557240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749579 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.041 local terms energy: -158.463448 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -519.969459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.969459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806671 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -146.966 Base-Backbone interact. energy: 0.001 local terms energy: -144.793335 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 1.837 (S_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: 122 Temperature: 1.200000 Total energy: -499.744701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.744701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.152528 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -136.298 Base-Backbone interact. energy: 0.096 local terms energy: -132.397097 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 5.408 (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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -501.266654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.266654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.330791 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -132.793 Base-Backbone interact. energy: 1.573 local terms energy: -136.610869 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -483.788460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.788460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.664272 (E_RNA) where: Base-Base interactions energy: -352.784 where: short stacking energy: -134.964 Base-Backbone interact. energy: -1.189 local terms energy: -132.691656 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -433.053703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.053703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.952032 (E_RNA) where: Base-Base interactions energy: -319.505 where: short stacking energy: -109.593 Base-Backbone interact. energy: 1.590 local terms energy: -118.036513 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.940745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.940745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.480726 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.010 local terms energy: -170.436675 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -52.186 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.773786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.026243 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.001 local terms energy: -155.905912 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.192 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: 123 Temperature: 1.000000 Total energy: -607.260343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.260343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.685932 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.000 local terms energy: -160.440568 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -52.840 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -590.392977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654231 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.211 local terms energy: -156.094350 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -594.689074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980134 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.001 local terms energy: -164.314438 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -51.047 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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -545.655840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.992025 (E_RNA) where: Base-Base interactions energy: -397.974 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.807 local terms energy: -147.453675 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -516.975908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.975908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103574 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.440 local terms energy: -129.474874 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -495.330885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.808696 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -131.350 Base-Backbone interact. energy: -0.079 local terms energy: -121.168085 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -37.529 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -501.862249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.862249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.714991 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.084 local terms energy: -136.253055 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -426.301129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.301129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.452144 (E_RNA) where: Base-Base interactions energy: -326.375 where: short stacking energy: -110.939 Base-Backbone interact. energy: 3.820 local terms energy: -106.897006 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.444533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.444533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.757683 (E_RNA) where: Base-Base interactions energy: -447.371 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.001 local terms energy: -163.398263 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -599.252496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502268 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.280 local terms energy: -163.656853 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -598.919012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116637 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.001 local terms energy: -165.782155 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -594.269502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.796241 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.001 local terms energy: -164.125473 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -50.677 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -578.414851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957839 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.008 local terms energy: -163.221508 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.808 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -530.116608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.116608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202131 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.794 local terms energy: -146.139361 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -510.068071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.068071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.013067 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -143.679 Base-Backbone interact. energy: 1.597 local terms energy: -137.907534 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -511.673800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.736973 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -147.965 Base-Backbone interact. energy: 0.770 local terms energy: -135.882988 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -493.808658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.808658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.161177 (E_RNA) where: Base-Base interactions energy: -373.071 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.096 local terms energy: -121.994055 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -34.559 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -412.002807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.002807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.353248 (E_RNA) where: Base-Base interactions energy: -306.170 where: short stacking energy: -111.673 Base-Backbone interact. energy: 1.544 local terms energy: -110.726917 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 3.350 (S_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: 125 Temperature: 0.900000 Total energy: -614.351480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.351480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.620520 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.009 local terms energy: -174.689866 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -609.703196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944222 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.000 local terms energy: -170.185908 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -612.237096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.237096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.382641 (E_RNA) where: Base-Base interactions energy: -447.837 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.000 local terms energy: -164.545496 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.690 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -589.872324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043093 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.156 local terms energy: -157.400667 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -48.423 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -580.311181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.716248 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.000 local terms energy: -153.957580 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -529.157444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394476 (E_RNA) where: Base-Base interactions energy: -391.518 where: short stacking energy: -135.842 Base-Backbone interact. energy: 0.558 local terms energy: -138.497343 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -505.620733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.620733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.035803 (E_RNA) where: Base-Base interactions energy: -377.687 where: short stacking energy: -133.283 Base-Backbone interact. energy: 4.230 local terms energy: -132.578772 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -38.586 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -521.900409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.900409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.462688 (E_RNA) where: Base-Base interactions energy: -372.340 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.639 local terms energy: -149.483299 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -497.829919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.110876 (E_RNA) where: Base-Base interactions energy: -367.596 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.098 local terms energy: -133.417017 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -400.573541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.573541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.556804 (E_RNA) where: Base-Base interactions energy: -288.164 where: short stacking energy: -95.986 Base-Backbone interact. energy: 1.115 local terms energy: -115.508403 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -618.949609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.949609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.164063 (E_RNA) where: Base-Base interactions energy: -451.678 where: short stacking energy: -178.133 Base-Backbone interact. energy: -0.002 local terms energy: -169.652597 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.268015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351519 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.000 local terms energy: -160.434250 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -46.304 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: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -600.168469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533766 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -170.322 Base-Backbone interact. energy: 0.802 local terms energy: -161.619871 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -589.607665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250223 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.017 local terms energy: -165.050362 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.978 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -571.640697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141948 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.002 local terms energy: -148.396151 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.519 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -523.193212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.193212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.054347 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.952 local terms energy: -133.277268 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -530.349350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.274382 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.238 local terms energy: -135.809465 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -502.245634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.894913 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.690 local terms energy: -129.522967 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -38.642 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: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -503.427232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008471 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.384 local terms energy: -135.484693 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -400.480974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.480974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.662999 (E_RNA) where: Base-Base interactions energy: -300.109 where: short stacking energy: -98.210 Base-Backbone interact. energy: 1.424 local terms energy: -103.978565 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.863286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.863286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.103172 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.000 local terms energy: -170.178155 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.932083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097668 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.001 local terms energy: -156.274260 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -597.257857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920560 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.002 local terms energy: -159.872573 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.054 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -581.763173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.763173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212726 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.588 local terms energy: -147.112745 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -579.630440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942466 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.242 local terms energy: -163.546512 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -535.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730584 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.448 local terms energy: -144.155646 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -511.544619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.544619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.773978 (E_RNA) where: Base-Base interactions energy: -373.170 where: short stacking energy: -139.420 Base-Backbone interact. energy: 0.253 local terms energy: -141.857205 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -492.981871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.981871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.222372 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.170 local terms energy: -125.050708 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -480.287041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.786992 (E_RNA) where: Base-Base interactions energy: -367.328 where: short stacking energy: -129.374 Base-Backbone interact. energy: 1.624 local terms energy: -115.666578 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -410.264461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.264461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.924901 (E_RNA) where: Base-Base interactions energy: -300.879 where: short stacking energy: -109.346 Base-Backbone interact. energy: -0.107 local terms energy: -110.938832 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -608.608179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.608179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832893 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.005 local terms energy: -164.139705 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -605.780474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.780474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.899834 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.000 local terms energy: -165.449838 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -607.745486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.159915 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.002 local terms energy: -172.484074 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.308 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: 128 Temperature: 1.050000 Total energy: -590.802766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045236 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.002 local terms energy: -151.699412 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -47.924 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -585.056487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.056487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346958 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.001 local terms energy: -164.476139 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -537.782641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255126 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.438 local terms energy: -144.766464 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -40.014 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -517.945751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.945751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.239231 (E_RNA) where: Base-Base interactions energy: -375.104 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.854 local terms energy: -145.281905 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -511.284194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.284194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.918125 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -144.095 Base-Backbone interact. energy: 0.253 local terms energy: -122.098569 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -485.959669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.959669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237072 (E_RNA) where: Base-Base interactions energy: -358.152 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.396 local terms energy: -133.689447 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -403.241182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.241182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.850454 (E_RNA) where: Base-Base interactions energy: -304.431 where: short stacking energy: -105.929 Base-Backbone interact. energy: 1.602 local terms energy: -106.021981 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -601.490152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640862 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.001 local terms energy: -161.380009 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -605.176495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.519158 (E_RNA) where: Base-Base interactions energy: -444.534 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.001 local terms energy: -160.984396 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -598.000745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.450324 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.001 local terms energy: -166.872113 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -600.792677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.900445 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.002 local terms energy: -161.589275 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -585.717308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897193 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.001 local terms energy: -154.569857 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -50.356 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -529.792494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526069 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -144.873 Base-Backbone interact. energy: 0.846 local terms energy: -141.988937 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -532.810934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.810934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.100074 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -147.344 Base-Backbone interact. energy: -0.294 local terms energy: -132.091603 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -513.026216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.026216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809483 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.786 local terms energy: -126.251507 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -497.647580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.647580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.501206 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.222 local terms energy: -121.076210 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -411.904062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.904062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.713498 (E_RNA) where: Base-Base interactions energy: -311.759 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.633 local terms energy: -104.322051 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -26.792 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -611.893863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.014875 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.453 local terms energy: -169.007575 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -603.626440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789670 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.005 local terms energy: -164.019939 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.737 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -599.086754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.328220 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.002 local terms energy: -162.281237 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -592.359509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.359509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710289 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.005 local terms energy: -149.688061 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.977 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: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -583.398616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598843 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.044 local terms energy: -150.529047 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -49.013 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -519.540260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.226341 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.218 local terms energy: -135.440656 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -522.313897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.540598 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -143.697 Base-Backbone interact. energy: 4.092 local terms energy: -130.096397 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -519.057395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.057395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.583617 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -143.567 Base-Backbone interact. energy: 1.735 local terms energy: -127.847533 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -500.454715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.454715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711320 (E_RNA) where: Base-Base interactions energy: -362.794 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.953 local terms energy: -137.963699 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -418.436417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.436417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.530153 (E_RNA) where: Base-Base interactions energy: -313.254 where: short stacking energy: -108.998 Base-Backbone interact. energy: 1.374 local terms energy: -108.650505 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -603.796031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.796031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932963 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.001 local terms energy: -163.653373 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -598.253608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.253608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775643 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.024 local terms energy: -159.566080 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -608.255964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.255964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590528 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.001 local terms energy: -164.243927 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -580.020543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288029 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.002 local terms energy: -151.348183 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.046 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -580.062669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259919 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.699 local terms energy: -152.585050 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -524.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.778691 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -142.522 Base-Backbone interact. energy: 0.847 local terms energy: -143.961345 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -510.328096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.328096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.017276 (E_RNA) where: Base-Base interactions energy: -378.907 where: short stacking energy: -140.509 Base-Backbone interact. energy: 5.426 local terms energy: -141.535728 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -504.540013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.540013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366446 (E_RNA) where: Base-Base interactions energy: -366.004 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.830 local terms energy: -139.532535 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -508.183859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.914413 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -144.998 Base-Backbone interact. energy: 0.565 local terms energy: -125.402707 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -413.224949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.224949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.130252 (E_RNA) where: Base-Base interactions energy: -306.013 where: short stacking energy: -116.444 Base-Backbone interact. energy: 3.185 local terms energy: -112.302211 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -612.089806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.089806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.248501 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.239 local terms energy: -165.328182 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.978 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -606.127244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.127244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407264 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.001 local terms energy: -168.490371 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.102394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.102394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389631 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -162.581570 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -52.409 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -586.761531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000865 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.001 local terms energy: -148.663035 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -517.289595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.289595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106706 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -139.222 Base-Backbone interact. energy: 3.506 local terms energy: -137.041277 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -579.942803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068919 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.002 local terms energy: -153.254271 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -510.764895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.764895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.775616 (E_RNA) where: Base-Base interactions energy: -381.153 where: short stacking energy: -144.136 Base-Backbone interact. energy: -0.243 local terms energy: -132.380054 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -495.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.018255 (E_RNA) where: Base-Base interactions energy: -368.667 where: short stacking energy: -139.201 Base-Backbone interact. energy: 0.268 local terms energy: -129.618453 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -500.204222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.204222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.835487 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.104 local terms energy: -128.605470 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -33.903 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -429.287817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.287817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.219613 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -111.278 Base-Backbone interact. energy: 1.869 local terms energy: -113.712326 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -616.245273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.245273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.975146 (E_RNA) where: Base-Base interactions energy: -444.808 where: short stacking energy: -175.333 Base-Backbone interact. energy: -0.001 local terms energy: -172.166307 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -595.349725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384305 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -155.779010 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -599.811841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986241 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.002 local terms energy: -161.914632 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -52.652 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -581.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475823 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.002 local terms energy: -156.533087 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -538.910332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.910332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300925 (E_RNA) where: Base-Base interactions energy: -394.104 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.899 local terms energy: -147.298557 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 3.391 (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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -590.067662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233735 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.001 local terms energy: -158.787121 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -519.145301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.056007 (E_RNA) where: Base-Base interactions energy: -386.762 where: short stacking energy: -146.429 Base-Backbone interact. energy: 1.629 local terms energy: -134.922652 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -39.321 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -514.423316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.423316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.816305 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -142.334 Base-Backbone interact. energy: -0.826 local terms energy: -133.097304 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -501.722233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.722233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845445 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.103 local terms energy: -126.651025 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -421.053931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.053931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.835336 (E_RNA) where: Base-Base interactions energy: -334.244 where: short stacking energy: -110.999 Base-Backbone interact. energy: 0.818 local terms energy: -90.409760 where: bonds (distance) C4'-P energy: -4.637 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -22.542 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: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -604.149059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.553605 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -168.885481 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -606.578361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017023 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.005 local terms energy: -163.538933 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.338 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: 134 Temperature: 1.000000 Total energy: -595.845349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006776 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.003 local terms energy: -158.909049 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -588.269946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464911 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.001 local terms energy: -146.853185 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.566 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -590.418411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553131 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.001 local terms energy: -152.584920 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -536.538097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.346815 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -144.225 Base-Backbone interact. energy: -2.330 local terms energy: -140.424020 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -530.756810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.756810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555575 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -152.924 Base-Backbone interact. energy: 1.027 local terms energy: -130.636182 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -36.767 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -508.040484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.040484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.695111 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -134.760 Base-Backbone interact. energy: -0.568 local terms energy: -140.954293 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -39.774 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -482.873051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.873051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.328849 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -128.853 Base-Backbone interact. energy: 0.978 local terms energy: -140.191513 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -444.075814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.075814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.770575 (E_RNA) where: Base-Base interactions energy: -335.129 where: short stacking energy: -118.119 Base-Backbone interact. energy: -0.028 local terms energy: -113.613756 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -603.423223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.649937 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -171.948 Base-Backbone interact. energy: 0.004 local terms energy: -162.626002 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.094 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: 135 Temperature: 0.950000 Total energy: -602.048584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.333596 (E_RNA) where: Base-Base interactions energy: -447.574 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.125 local terms energy: -154.635452 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -601.006484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515282 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.001 local terms energy: -162.333655 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -585.651376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828553 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.001 local terms energy: -147.232160 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -46.612 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: 135 Temperature: 1.100000 Total energy: -585.184503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.184503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824510 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.239 local terms energy: -159.931237 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.640 (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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -536.262066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.262066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616473 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -142.897 Base-Backbone interact. energy: -0.746 local terms energy: -146.094341 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.604 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -526.042514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.042514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.537744 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -149.411 Base-Backbone interact. energy: 1.094 local terms energy: -146.882815 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -41.862 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -508.933571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.933571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.177408 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.193 local terms energy: -139.532558 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -505.320516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.320516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775399 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -140.889 Base-Backbone interact. energy: 0.238 local terms energy: -132.527609 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -441.269126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.269126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.967096 (E_RNA) where: Base-Base interactions energy: -325.154 where: short stacking energy: -121.139 Base-Backbone interact. energy: 0.700 local terms energy: -121.513517 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -603.336442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.497232 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.013 local terms energy: -162.260831 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.483113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842771 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.021 local terms energy: -162.945061 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.557 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -598.134733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.134733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160986 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -160.375593 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.636 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -591.005332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121118 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.000 local terms energy: -155.410940 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.116 (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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -574.744283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.812112 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.000 local terms energy: -149.594815 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -541.075834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501564 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -149.037 Base-Backbone interact. energy: 2.842 local terms energy: -140.364479 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -41.676 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -532.357293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.357293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303216 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.135 local terms energy: -136.585808 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -505.194207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.194207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090556 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -139.550 Base-Backbone interact. energy: -1.077 local terms energy: -141.578848 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -514.099903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.099903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583694 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -137.478 Base-Backbone interact. energy: 1.661 local terms energy: -136.592997 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -458.385257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.385257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.029129 (E_RNA) where: Base-Base interactions energy: -340.761 where: short stacking energy: -131.454 Base-Backbone interact. energy: -0.545 local terms energy: -119.723711 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -34.713 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: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.064752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.064752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449141 (E_RNA) where: Base-Base interactions energy: -452.698 where: short stacking energy: -177.754 Base-Backbone interact. energy: -0.042 local terms energy: -157.709377 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.543 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -601.667244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788091 (E_RNA) where: Base-Base interactions energy: -446.321 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.043 local terms energy: -155.424443 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -595.071562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259675 (E_RNA) where: Base-Base interactions energy: -433.973 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.003 local terms energy: -161.284256 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -48.998 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -586.514315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.514315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140964 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.001 local terms energy: -158.887862 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -580.692326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.692326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005607 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -150.719750 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -542.331236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080105 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -152.776 Base-Backbone interact. energy: 4.455 local terms energy: -138.387899 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -535.396690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.396690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075222 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -143.229 Base-Backbone interact. energy: 1.740 local terms energy: -137.286916 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -509.723576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.723576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.491865 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -143.569 Base-Backbone interact. energy: 1.535 local terms energy: -131.401704 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -496.857696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.857696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.276210 (E_RNA) where: Base-Base interactions energy: -379.234 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.278 local terms energy: -120.764679 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -491.987684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.987684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.517537 (E_RNA) where: Base-Base interactions energy: -370.214 where: short stacking energy: -132.453 Base-Backbone interact. energy: 2.447 local terms energy: -127.750465 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 3.530 (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: 138 Temperature: 0.900000 Total energy: -604.075071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226518 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.002 local terms energy: -160.574669 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -606.968603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.968603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094944 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -174.628 Base-Backbone interact. energy: -0.059 local terms energy: -166.075139 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -51.123 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: 138 Temperature: 1.000000 Total energy: -597.050998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393156 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.045 local terms energy: -158.057857 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -590.048028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.048028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866719 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.002 local terms energy: -168.448765 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -48.854 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: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -584.159671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651861 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.057 local terms energy: -150.849908 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -519.351499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.351499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.529405 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -144.358 Base-Backbone interact. energy: 0.743 local terms energy: -131.905261 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -532.866094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.236748 (E_RNA) where: Base-Base interactions energy: -388.050 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.615 local terms energy: -149.829332 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -521.819234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.819234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.399051 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -141.008 Base-Backbone interact. energy: 4.289 local terms energy: -141.648709 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -40.316 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -507.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.558760 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.082 local terms energy: -139.703239 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -508.036657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.036657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.629442 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -140.131 Base-Backbone interact. energy: 1.265 local terms energy: -134.891666 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.563600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646923 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.005 local terms energy: -166.809751 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.876 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.289137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.582154 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.001 local terms energy: -164.745921 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -49.665 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -599.228153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315274 (E_RNA) where: Base-Base interactions energy: -445.114 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.239 local terms energy: -153.961672 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -52.015 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -590.864521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.158908 (E_RNA) where: Base-Base interactions energy: -430.534 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -160.623845 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.280 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -589.127983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300553 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -165.851 Base-Backbone interact. energy: 0.652 local terms energy: -154.368590 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.725 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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -515.248231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.248231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.545569 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -141.411 Base-Backbone interact. energy: 1.299 local terms energy: -138.938904 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -36.406 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -523.365061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764677 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.556 local terms energy: -121.086613 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -512.887938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.887938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113760 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -146.905 Base-Backbone interact. energy: 0.393 local terms energy: -134.236645 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -40.086 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -537.053926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.053926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347254 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.713 local terms energy: -140.252363 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -39.556 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -500.901339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.901339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.623062 (E_RNA) where: Base-Base interactions energy: -374.855 where: short stacking energy: -141.112 Base-Backbone interact. energy: 0.516 local terms energy: -127.283645 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -35.213 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -616.310102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.310102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.479151 (E_RNA) where: Base-Base interactions energy: -451.996 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.042 local terms energy: -164.441709 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.948 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: 140 Temperature: 0.950000 Total energy: -600.228151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619629 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.002 local terms energy: -170.428198 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -588.422151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.422151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723739 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.006 local terms energy: -156.434828 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -49.727 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: 140 Temperature: 1.050000 Total energy: -593.888772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008455 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.007 local terms energy: -154.368314 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -50.405 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -594.988059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.988059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321614 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.122 local terms energy: -158.930536 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -52.351 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: 140 Temperature: 1.150000 Total energy: -512.498183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.498183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.944154 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -133.401 Base-Backbone interact. energy: 0.104 local terms energy: -144.173535 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -523.844990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.844990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.740218 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -150.412 Base-Backbone interact. energy: 5.684 local terms energy: -134.880013 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.895 (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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -476.039630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.039630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.606914 (E_RNA) where: Base-Base interactions energy: -356.922 where: short stacking energy: -124.337 Base-Backbone interact. energy: 0.253 local terms energy: -121.937652 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -499.802926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.802926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.050794 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.597 local terms energy: -127.279692 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -499.379515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.379515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506506 (E_RNA) where: Base-Base interactions energy: -370.649 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.665 local terms energy: -131.192807 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -612.407780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.407780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.557552 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.240 local terms energy: -170.244914 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -598.628271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.628271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941400 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.001 local terms energy: -160.369912 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.054 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.620369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012692 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.000 local terms energy: -163.648705 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -594.063184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210289 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.001 local terms energy: -157.971339 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.375 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: 141 Temperature: 1.100000 Total energy: -586.346817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606909 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.002 local terms energy: -157.592165 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.919 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -530.680584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.680584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.123759 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -146.237 Base-Backbone interact. energy: 0.408 local terms energy: -138.291134 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -520.662187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.662187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.191544 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -138.351 Base-Backbone interact. energy: 1.791 local terms energy: -135.458250 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -481.956942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.956942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.730295 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -137.000 Base-Backbone interact. energy: 2.083 local terms energy: -129.294248 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -473.891648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.891648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.447355 (E_RNA) where: Base-Base interactions energy: -356.620 where: short stacking energy: -132.027 Base-Backbone interact. energy: 0.101 local terms energy: -119.927880 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -500.963289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.963289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082059 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.201 local terms energy: -133.825445 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -610.716645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.716645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761089 (E_RNA) where: Base-Base interactions energy: -453.884 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.002 local terms energy: -156.874987 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -605.116878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354463 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.001 local terms energy: -167.096898 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -604.501622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.501622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.622091 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.123 local terms energy: -167.834223 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -588.529871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675923 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -150.390112 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.383 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: 142 Temperature: 1.100000 Total energy: -588.967588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270346 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.003 local terms energy: -156.638513 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.432 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -530.273216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.042070 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.103 local terms energy: -136.701015 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -515.641539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.641539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652128 (E_RNA) where: Base-Base interactions energy: -383.174 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.656 local terms energy: -132.822220 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -498.671371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.671371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.731427 (E_RNA) where: Base-Base interactions energy: -367.551 where: short stacking energy: -136.930 Base-Backbone interact. energy: 3.846 local terms energy: -136.026326 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -498.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.700066 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -148.059 Base-Backbone interact. energy: 3.021 local terms energy: -126.696098 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -442.992346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.992346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.622358 (E_RNA) where: Base-Base interactions energy: -334.578 where: short stacking energy: -117.969 Base-Backbone interact. energy: 1.240 local terms energy: -111.284801 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.630 (S_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: 143 Temperature: 0.900000 Total energy: -603.424969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588830 (E_RNA) where: Base-Base interactions energy: -448.920 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.000 local terms energy: -154.667876 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -605.205794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.205794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358214 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.022 local terms energy: -165.250871 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -599.805333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.125719 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.003 local terms energy: -164.450497 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -595.898082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.898082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090232 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.122 local terms energy: -160.118390 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -587.119658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.202910 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.001 local terms energy: -153.897021 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.166 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: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -523.069092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.007156 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -144.066 Base-Backbone interact. energy: 2.014 local terms energy: -135.782431 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -528.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018068 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -145.408 Base-Backbone interact. energy: 3.989 local terms energy: -133.912754 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -530.207437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.207437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.396728 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -144.582 Base-Backbone interact. energy: 0.756 local terms energy: -143.245169 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -482.133207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.133207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285641 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -135.050 Base-Backbone interact. energy: 6.533 local terms energy: -124.715378 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -396.204563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.204563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.339974 (E_RNA) where: Base-Base interactions energy: -301.256 where: short stacking energy: -104.778 Base-Backbone interact. energy: 1.101 local terms energy: -114.185003 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 18.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -611.067803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273114 (E_RNA) where: Base-Base interactions energy: -446.720 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.001 local terms energy: -164.552698 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.400 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -599.632842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825480 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.830987 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.968 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -604.775866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978183 (E_RNA) where: Base-Base interactions energy: -448.460 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.001 local terms energy: -156.516940 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -50.844 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -583.139877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.139877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363452 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.157 local terms energy: -148.837577 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -584.782995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951338 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.001 local terms energy: -146.023214 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -524.438819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020434 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -137.376 Base-Backbone interact. energy: -0.458 local terms energy: -135.948873 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -39.287 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -523.617219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.723563 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -133.129 Base-Backbone interact. energy: 0.139 local terms energy: -145.685644 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -525.980806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.224567 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.524 local terms energy: -130.100762 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -496.731462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.731462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218334 (E_RNA) where: Base-Base interactions energy: -368.145 where: short stacking energy: -133.787 Base-Backbone interact. energy: -0.441 local terms energy: -128.632282 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -454.664740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.664740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.353349 (E_RNA) where: Base-Base interactions energy: -334.746 where: short stacking energy: -116.812 Base-Backbone interact. energy: 0.142 local terms energy: -123.749639 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.659488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761728 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.165 local terms energy: -166.020254 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -613.855321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.855321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065169 (E_RNA) where: Base-Base interactions energy: -451.906 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.041 local terms energy: -162.118505 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -589.139180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432824 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.001 local terms energy: -156.899384 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -592.454068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.454068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790704 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.299 local terms energy: -166.112657 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -582.228569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456478 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.825 local terms energy: -158.206283 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -511.865925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.865925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.900392 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -134.548 Base-Backbone interact. energy: -1.185 local terms energy: -136.257308 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -498.028035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.028035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.643081 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.562 local terms energy: -125.373329 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -522.920802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.920802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.171190 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -134.259 Base-Backbone interact. energy: 0.480 local terms energy: -138.617665 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.876 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -506.075210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.075210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464384 (E_RNA) where: Base-Base interactions energy: -371.427 where: short stacking energy: -131.783 Base-Backbone interact. energy: 2.899 local terms energy: -138.082541 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -483.228753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.228753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.967413 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.053 local terms energy: -119.563533 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -35.219 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -609.587042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.587042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.658851 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.041 local terms energy: -174.271785 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -51.881 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -608.713081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.713081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.864906 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.041 local terms energy: -165.296768 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -52.134 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -591.845143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.845143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964955 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.006 local terms energy: -155.497098 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.276 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -588.808362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040963 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.041 local terms energy: -150.205036 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.147 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -542.960653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.960653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.390993 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -156.574 Base-Backbone interact. energy: 0.322 local terms energy: -134.859691 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -39.853 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -580.590511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810713 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.123 local terms energy: -151.440165 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -50.913 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -515.080593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.780136 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.502 local terms energy: -128.827178 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -492.209013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.209013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.262584 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.527 local terms energy: -120.147630 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -501.136469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.136469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.969159 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.049 local terms energy: -134.425768 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -509.687737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.687737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.851035 (E_RNA) where: Base-Base interactions energy: -372.372 where: short stacking energy: -142.266 Base-Backbone interact. energy: 0.249 local terms energy: -139.727434 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 2.163 (S_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: 147 Temperature: 0.900000 Total energy: -608.492578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.910895 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -175.176 Base-Backbone interact. energy: -0.001 local terms energy: -161.352339 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -47.609 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.538137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716968 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.001 local terms energy: -155.443252 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.126 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: 147 Temperature: 1.000000 Total energy: -594.140272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.140272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557460 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.001 local terms energy: -163.546327 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -592.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716695 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.002 local terms energy: -154.970948 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -546.359519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.359519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554074 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.331 local terms energy: -139.058855 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -585.449840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803412 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.001 local terms energy: -153.509260 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.374 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -509.858749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.858749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.958747 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -133.471 Base-Backbone interact. energy: 0.255 local terms energy: -124.246170 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -37.222 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: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -508.703210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.703210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.998016 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -139.517 Base-Backbone interact. energy: 0.940 local terms energy: -137.423278 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -496.262759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.262759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.798022 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -141.933 Base-Backbone interact. energy: 1.405 local terms energy: -124.615632 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -36.997 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -507.051228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.051228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.784347 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -143.760 Base-Backbone interact. energy: 2.061 local terms energy: -123.125401 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -608.765318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.765318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224930 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.007 local terms energy: -167.135647 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.455048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546098 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.003 local terms energy: -157.430083 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.722753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016629 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.290 local terms energy: -161.009830 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.874086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366305 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.026 local terms energy: -162.939588 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.341 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -576.409503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.409503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475840 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.001 local terms energy: -148.419434 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -549.732313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.732313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910405 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.208 local terms energy: -136.849247 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -523.984541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.984541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.426694 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -143.239 Base-Backbone interact. energy: 2.284 local terms energy: -129.754249 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -39.629 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -508.846042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.846042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.974375 (E_RNA) where: Base-Base interactions energy: -373.821 where: short stacking energy: -139.411 Base-Backbone interact. energy: 1.761 local terms energy: -138.914158 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -494.630496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.630496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.337182 (E_RNA) where: Base-Base interactions energy: -368.028 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.374 local terms energy: -130.935995 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -36.563 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -499.361658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.361658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.837035 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.370 local terms energy: -119.668185 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -39.276 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -613.817240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.033625 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -175.938 Base-Backbone interact. energy: -0.002 local terms energy: -164.730882 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.788 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -605.085287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141346 (E_RNA) where: Base-Base interactions energy: -439.543 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.007 local terms energy: -165.591198 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -48.483 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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -596.316577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.316577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552458 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.001 local terms energy: -166.874622 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -47.020 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -583.694619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.694619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968453 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.042 local terms energy: -145.135606 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -51.017 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: 149 Temperature: 1.100000 Total energy: -582.575719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.839374 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.002 local terms energy: -145.179968 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -531.247622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.247622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619765 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -152.853 Base-Backbone interact. energy: 0.943 local terms energy: -133.315886 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -537.155421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.155421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.747384 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -150.623 Base-Backbone interact. energy: 1.222 local terms energy: -132.263634 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -504.104111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.104111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.670655 (E_RNA) where: Base-Base interactions energy: -377.849 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.206 local terms energy: -130.615176 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -496.819964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.208069 (E_RNA) where: Base-Base interactions energy: -372.770 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.104 local terms energy: -124.334392 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -36.493 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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -493.176818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.176818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.250033 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -136.943 Base-Backbone interact. energy: 0.338 local terms energy: -133.296167 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -614.495101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.495101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.516994 (E_RNA) where: Base-Base interactions energy: -448.532 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.001 local terms energy: -165.983753 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -52.059 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -606.602080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.602080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799348 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.001 local terms energy: -165.861603 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -52.949 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -594.372177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748188 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.006 local terms energy: -155.779453 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -608.686598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.020184 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.001 local terms energy: -167.342265 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -576.750471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216157 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.001 local terms energy: -147.955028 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -535.866315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.866315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372217 (E_RNA) where: Base-Base interactions energy: -395.246 where: short stacking energy: -142.341 Base-Backbone interact. energy: 1.435 local terms energy: -142.561484 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -504.328574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.393100 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -140.152 Base-Backbone interact. energy: 4.467 local terms energy: -131.904590 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -524.716208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.716208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.026698 (E_RNA) where: Base-Base interactions energy: -399.134 where: short stacking energy: -142.970 Base-Backbone interact. energy: 0.920 local terms energy: -126.812882 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -490.984110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.984110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.094700 (E_RNA) where: Base-Base interactions energy: -364.978 where: short stacking energy: -139.607 Base-Backbone interact. energy: 2.222 local terms energy: -131.338840 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -494.415678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.415678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.009391 (E_RNA) where: Base-Base interactions energy: -371.285 where: short stacking energy: -134.082 Base-Backbone interact. energy: 0.343 local terms energy: -125.066840 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -612.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704638 (E_RNA) where: Base-Base interactions energy: -452.944 where: short stacking energy: -175.902 Base-Backbone interact. energy: -0.002 local terms energy: -159.758563 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -611.293298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.293298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.457841 (E_RNA) where: Base-Base interactions energy: -448.539 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.001 local terms energy: -164.043842 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -603.338677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.338677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.530730 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -176.943 Base-Backbone interact. energy: -0.000 local terms energy: -156.871069 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -50.460 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -591.253132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429943 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.001 local terms energy: -159.427147 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -592.967995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386787 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.041 local terms energy: -156.435405 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.795 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -522.028682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338739 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.428 local terms energy: -140.386276 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -536.195659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.195659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655536 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.378 local terms energy: -142.998337 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -507.519305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.856834 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -143.560 Base-Backbone interact. energy: -1.136 local terms energy: -132.516639 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -508.612082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.612082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.306973 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -137.021 Base-Backbone interact. energy: 7.224 local terms energy: -130.606955 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -497.756443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.756443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.611126 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -131.591 Base-Backbone interact. energy: 0.444 local terms energy: -126.701464 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -619.026845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.026845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.176242 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.001 local terms energy: -172.043395 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -610.463017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.463017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.620176 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.003 local terms energy: -165.391008 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -598.113683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308296 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.002 local terms energy: -156.147720 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.576 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -585.895011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.398110 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.045 local terms energy: -158.484452 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -582.290332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631017 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.002 local terms energy: -156.616017 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -52.296 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -520.826631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.826631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.151148 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -138.543 Base-Backbone interact. energy: -1.784 local terms energy: -130.591048 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -514.299034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.299034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.702746 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.614 local terms energy: -141.878097 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 1.404 (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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -510.444797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.444797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.707598 (E_RNA) where: Base-Base interactions energy: -379.703 where: short stacking energy: -142.573 Base-Backbone interact. energy: 0.101 local terms energy: -132.105507 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -511.517262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.517262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.800367 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -139.198 Base-Backbone interact. energy: 1.159 local terms energy: -123.725381 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -40.007 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: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -490.665543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.665543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.273422 (E_RNA) where: Base-Base interactions energy: -355.599 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.085 local terms energy: -136.589399 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -40.474 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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.432590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.588205 (E_RNA) where: Base-Base interactions energy: -446.050 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.157 local terms energy: -162.597918 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.300658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.300658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337845 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.003 local terms energy: -153.083805 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -597.617596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731824 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -159.914958 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -592.751656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160903 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.013 local terms energy: -160.046606 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.983 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -580.787814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290463 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.292 local terms energy: -151.159776 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.130 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -515.855971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309493 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -138.319 Base-Backbone interact. energy: 4.678 local terms energy: -138.432087 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -502.265891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.075923 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -145.688 Base-Backbone interact. energy: 0.045 local terms energy: -138.248479 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -39.784 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -494.571918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.571918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.629942 (E_RNA) where: Base-Base interactions energy: -363.619 where: short stacking energy: -132.948 Base-Backbone interact. energy: 0.324 local terms energy: -133.334897 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -511.339018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634668 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -143.796 Base-Backbone interact. energy: 5.008 local terms energy: -132.831566 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -504.946035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.713496 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.179 local terms energy: -131.473469 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -611.956613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.146542 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.002 local terms energy: -174.326323 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -52.437 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -596.124689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.124689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201423 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.004 local terms energy: -160.455168 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -603.132301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.132301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327424 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.020 local terms energy: -167.815541 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -595.973477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087950 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.000 local terms energy: -167.734789 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -582.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329963 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.001 local terms energy: -157.881053 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.759 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -505.072020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.072020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.736961 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.060 local terms energy: -129.659825 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -501.095699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.665708 (E_RNA) where: Base-Base interactions energy: -376.655 where: short stacking energy: -143.470 Base-Backbone interact. energy: 0.809 local terms energy: -126.819387 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -509.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.834999 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -137.957 Base-Backbone interact. energy: 2.093 local terms energy: -134.967624 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -530.625304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.625304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334299 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.297 local terms energy: -140.073163 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -522.052580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.052580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.392486 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.349 local terms energy: -131.652076 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -41.121 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -616.757894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.757894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.944174 (E_RNA) where: Base-Base interactions energy: -448.887 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.000 local terms energy: -168.056314 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -52.293 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.659721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.659721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922671 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.022 local terms energy: -168.082843 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.887 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -599.676493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831157 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.001 local terms energy: -166.121591 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.855 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -584.686689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.050563 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.212 local terms energy: -152.151243 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -48.774 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -583.376775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586279 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.283 local terms energy: -158.625010 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.770 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: 155 Temperature: 1.150000 Total energy: -522.369611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000639 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.248 local terms energy: -131.016078 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -499.068062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018139 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.407 local terms energy: -131.397587 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -529.840455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.840455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.437628 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -143.359 Base-Backbone interact. energy: 0.212 local terms energy: -141.577896 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -495.407110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.746828 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.142 local terms energy: -140.193832 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -491.261138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.261138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.303998 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -133.701 Base-Backbone interact. energy: 1.216 local terms energy: -128.294277 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 3.043 (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: 156 Temperature: 0.900000 Total energy: -605.649481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793435 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.414 local terms energy: -163.939101 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.982 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -611.213207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.213207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392491 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.001 local terms energy: -169.433050 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -52.268 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -600.413039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588881 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.462981 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -590.140618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585959 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.001 local terms energy: -157.731591 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.730 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -587.613672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264661 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -167.536 Base-Backbone interact. energy: 0.285 local terms energy: -152.371211 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -517.401425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.401425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792674 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -146.475 Base-Backbone interact. energy: 1.068 local terms energy: -131.199774 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -534.783844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.783844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.240684 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.147 local terms energy: -136.682319 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -43.049 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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -499.874815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.418379 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -139.447 Base-Backbone interact. energy: 0.334 local terms energy: -137.637708 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -485.980074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.760149 (E_RNA) where: Base-Base interactions energy: -362.798 where: short stacking energy: -133.390 Base-Backbone interact. energy: 1.346 local terms energy: -126.308092 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -33.898 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -475.779847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.779847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.849731 (E_RNA) where: Base-Base interactions energy: -343.565 where: short stacking energy: -128.902 Base-Backbone interact. energy: 0.626 local terms energy: -135.909989 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -610.298344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.805724 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.001 local terms energy: -166.488819 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -605.412674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.412674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541344 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.004 local terms energy: -163.978322 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -601.449399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.633863 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.003 local terms energy: -164.482056 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -581.883280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169972 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -152.184205 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -582.315079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769284 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -161.931 Base-Backbone interact. energy: 0.327 local terms energy: -152.220507 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -545.489627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.489627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669293 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.211 local terms energy: -141.543132 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -39.538 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -510.130328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.130328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005362 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -139.031 Base-Backbone interact. energy: 0.984 local terms energy: -133.191770 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -493.662745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.182012 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.097 local terms energy: -139.583465 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -495.800669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.800669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977311 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.005 local terms energy: -121.431786 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -491.961409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.961409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.387218 (E_RNA) where: Base-Base interactions energy: -366.419 where: short stacking energy: -138.784 Base-Backbone interact. energy: 0.666 local terms energy: -129.634512 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -600.978261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202062 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.003 local terms energy: -156.036118 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -598.460982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.844775 (E_RNA) where: Base-Base interactions energy: -439.425 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.000 local terms energy: -159.419703 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -593.566656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.780107 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.001 local terms energy: -155.306687 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.321 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: 158 Temperature: 1.050000 Total energy: -598.378047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506840 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.042 local terms energy: -158.883566 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.486 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -581.853271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478475 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -162.360 Base-Backbone interact. energy: 0.046 local terms energy: -158.186544 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -546.448377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683572 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -148.026 Base-Backbone interact. energy: 1.622 local terms energy: -141.484685 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.185 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -514.498531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.498531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.004623 (E_RNA) where: Base-Base interactions energy: -387.729 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.006 local terms energy: -128.269845 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 1.506 (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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -501.072862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.072862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772884 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.163 local terms energy: -125.902980 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -463.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.972899 (E_RNA) where: Base-Base interactions energy: -344.616 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.163 local terms energy: -120.193996 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 1.289 (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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -480.159431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.159431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.798743 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -138.473 Base-Backbone interact. energy: 0.188 local terms energy: -111.932038 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.940104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.940104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089354 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.001 local terms energy: -164.949034 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -598.131192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350679 (E_RNA) where: Base-Base interactions energy: -438.287 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.001 local terms energy: -160.062958 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.111 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.202517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.202517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577255 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.002 local terms energy: -155.797913 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.648 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -595.871086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279410 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.008 local terms energy: -163.560636 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -591.858494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.858494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514639 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -160.429291 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -554.397616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.124951 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.195 local terms energy: -143.209979 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -516.113382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.113382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.434038 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -145.678 Base-Backbone interact. energy: 1.221 local terms energy: -128.315981 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -36.571 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -479.491523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.491523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.620585 (E_RNA) where: Base-Base interactions energy: -355.276 where: short stacking energy: -127.344 Base-Backbone interact. energy: 0.970 local terms energy: -128.314240 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -35.775 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -496.018087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.279150 (E_RNA) where: Base-Base interactions energy: -356.036 where: short stacking energy: -131.607 Base-Backbone interact. energy: 1.516 local terms energy: -142.759144 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -35.873 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -484.273478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.273478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.133979 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -137.891 Base-Backbone interact. energy: 1.523 local terms energy: -123.602807 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -608.999838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.056342 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.002 local terms energy: -165.592703 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.102 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -602.289351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535054 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.000 local terms energy: -164.408355 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.874 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.605410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.605410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605410 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.004 local terms energy: -157.687016 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -588.955388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160010 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.126 local terms energy: -158.971665 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.829 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -557.356351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753176 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -148.594 Base-Backbone interact. energy: 0.612 local terms energy: -152.485839 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -41.961 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: 160 Temperature: 1.150000 Total energy: -581.223444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.223444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548243 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.001 local terms energy: -155.867786 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -503.539478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.539478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.286289 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -148.953 Base-Backbone interact. energy: 0.019 local terms energy: -120.167849 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -35.189 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -489.918208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.918208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.499381 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.276 local terms energy: -134.854743 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -502.271436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.271436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.702006 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -130.990 Base-Backbone interact. energy: -0.005 local terms energy: -139.820927 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -459.136639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.136639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.336372 (E_RNA) where: Base-Base interactions energy: -344.378 where: short stacking energy: -129.490 Base-Backbone interact. energy: -0.532 local terms energy: -116.426847 where: bonds (distance) C4'-P energy: -6.100 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -609.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760630 (E_RNA) where: Base-Base interactions energy: -449.709 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.002 local terms energy: -160.049452 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.607701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.607701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063189 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -175.962 Base-Backbone interact. energy: -0.013 local terms energy: -170.640105 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -599.472925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.472925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703257 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.003 local terms energy: -165.182583 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -50.972 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -570.457476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570862 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.150 local terms energy: -145.540537 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -44.340 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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -575.416106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.416106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852865 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.003 local terms energy: -149.995870 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -581.168893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344779 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.122 local terms energy: -156.252678 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.769 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -500.492758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.255476 (E_RNA) where: Base-Base interactions energy: -367.162 where: short stacking energy: -138.845 Base-Backbone interact. energy: 4.034 local terms energy: -139.126984 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -506.951991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.951991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519771 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -148.321 Base-Backbone interact. energy: 2.036 local terms energy: -118.387572 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -35.530 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -460.722940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.722940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.919841 (E_RNA) where: Base-Base interactions energy: -346.511 where: short stacking energy: -135.020 Base-Backbone interact. energy: 0.188 local terms energy: -122.671319 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -468.635336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.635336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.889960 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -134.637 Base-Backbone interact. energy: 2.112 local terms energy: -108.115309 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -613.395648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.395648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.512897 (E_RNA) where: Base-Base interactions energy: -448.411 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.001 local terms energy: -165.100827 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.831 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -605.113922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.113922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.251195 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.001 local terms energy: -165.930306 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -51.057 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -592.138169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503924 (E_RNA) where: Base-Base interactions energy: -440.232 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.002 local terms energy: -153.533161 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -574.489363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.489363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.648510 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.009 local terms energy: -142.772734 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -589.265835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487058 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.041 local terms energy: -150.035546 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -563.869009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252788 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.003 local terms energy: -136.688263 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -530.871335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.195679 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.047 local terms energy: -124.853054 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -503.032577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072779 (E_RNA) where: Base-Base interactions energy: -366.631 where: short stacking energy: -137.858 Base-Backbone interact. energy: 0.618 local terms energy: -138.059751 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -491.242408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.242408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.007290 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -142.162 Base-Backbone interact. energy: -1.396 local terms energy: -128.228902 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -450.582163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.582163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.602962 (E_RNA) where: Base-Base interactions energy: -344.059 where: short stacking energy: -131.433 Base-Backbone interact. energy: 4.856 local terms energy: -122.400437 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -612.187691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.187691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.380656 (E_RNA) where: Base-Base interactions energy: -447.323 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.002 local terms energy: -165.056151 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -601.045169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185752 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -172.373 Base-Backbone interact. energy: 1.944 local terms energy: -164.661727 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.638 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: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -590.302265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.302265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565110 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.002 local terms energy: -159.118998 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.263 (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: 163 Temperature: 1.050000 Total energy: -585.057164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198461 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.000 local terms energy: -160.924849 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -571.051401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347531 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.523 local terms energy: -153.277421 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.413 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -564.847889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165462 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.002 local terms energy: -148.417118 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -529.726333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.726333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.047481 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -145.425 Base-Backbone interact. energy: 0.794 local terms energy: -139.325397 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -513.967165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577593 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -142.895 Base-Backbone interact. energy: 1.797 local terms energy: -132.618448 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -38.237 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -496.118964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.118964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.957386 (E_RNA) where: Base-Base interactions energy: -370.823 where: short stacking energy: -134.215 Base-Backbone interact. energy: 0.559 local terms energy: -128.692947 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -476.118301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.118301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.273645 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -137.983 Base-Backbone interact. energy: 0.371 local terms energy: -113.082647 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -609.745424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.919691 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.002 local terms energy: -164.432769 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -613.450193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.450193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.603145 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.043 local terms energy: -164.733581 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.876 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.530559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.530559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695759 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.001 local terms energy: -148.946891 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -575.081199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.081199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476682 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -150.141489 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -48.016 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: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -571.633112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.633112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803063 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.012 local terms energy: -153.104432 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -571.516173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820766 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.239 local terms energy: -148.749465 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -537.942209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.942209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810835 (E_RNA) where: Base-Base interactions energy: -399.562 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.354 local terms energy: -139.781520 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -510.831714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.831714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.013775 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -142.881 Base-Backbone interact. energy: 3.103 local terms energy: -141.651347 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -499.105256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.105256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.312021 (E_RNA) where: Base-Base interactions energy: -362.270 where: short stacking energy: -136.870 Base-Backbone interact. energy: 3.952 local terms energy: -142.994553 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -460.624705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.624705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.883527 (E_RNA) where: Base-Base interactions energy: -339.051 where: short stacking energy: -133.486 Base-Backbone interact. energy: -1.098 local terms energy: -126.734475 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -613.364543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.630555 (E_RNA) where: Base-Base interactions energy: -451.743 where: short stacking energy: -176.435 Base-Backbone interact. energy: -0.001 local terms energy: -161.886441 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -51.151 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: 165 Temperature: 0.950000 Total energy: -599.964263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.964263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081027 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.212 local terms energy: -163.626866 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.469 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -602.844355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025778 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.002 local terms energy: -167.578259 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -577.311984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633440 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.602 local terms energy: -146.351654 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -569.847963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998932 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.281 local terms energy: -140.610431 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.139966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.139966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528753 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.004 local terms energy: -148.536631 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -533.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669038 (E_RNA) where: Base-Base interactions energy: -400.307 where: short stacking energy: -154.394 Base-Backbone interact. energy: 3.098 local terms energy: -136.460561 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -506.196614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.196614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.625645 (E_RNA) where: Base-Base interactions energy: -382.498 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.239 local terms energy: -126.581208 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -513.607418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.607418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542878 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -144.854 Base-Backbone interact. energy: 2.080 local terms energy: -139.677924 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -468.359879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.359879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.149814 (E_RNA) where: Base-Base interactions energy: -369.147 where: short stacking energy: -131.967 Base-Backbone interact. energy: 0.286 local terms energy: -100.289329 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -618.529845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.529845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575527 (E_RNA) where: Base-Base interactions energy: -452.837 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.001 local terms energy: -165.738125 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -51.953 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -601.675438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862115 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.042 local terms energy: -160.723484 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -587.372887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738271 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.028 local terms energy: -153.735036 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -594.975818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.975818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114578 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.293 local terms energy: -164.622356 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -578.475576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666517 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.001 local terms energy: -152.142701 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.903264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.903264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112644 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.006 local terms energy: -139.623203 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -46.132 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: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -529.277840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.277840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.539348 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.420 local terms energy: -124.242362 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -41.250 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -500.363512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.426058 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.028 local terms energy: -136.742290 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -476.840888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.840888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.019547 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -124.270 Base-Backbone interact. energy: 0.422 local terms energy: -134.612644 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -507.488078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.488078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.692238 (E_RNA) where: Base-Base interactions energy: -380.315 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.234 local terms energy: -127.142708 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.142 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -612.422626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503161 (E_RNA) where: Base-Base interactions energy: -448.327 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.001 local terms energy: -164.174890 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.630 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: 167 Temperature: 0.950000 Total energy: -601.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820466 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.000 local terms energy: -172.845407 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -592.752248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.073821 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.003 local terms energy: -162.480484 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.471 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: 167 Temperature: 1.050000 Total energy: -597.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114430 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -176.011 Base-Backbone interact. energy: -0.001 local terms energy: -151.686918 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -576.571470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.014124 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.001 local terms energy: -145.550390 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -541.023844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.023844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.584031 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.972 local terms energy: -131.910106 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -563.475744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.950812 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -146.227995 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.331 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -500.206731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.206731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.843186 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -136.186 Base-Backbone interact. energy: 1.114 local terms energy: -122.676199 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -481.736722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.736722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493667 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.347 local terms energy: -124.445990 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 2.757 (S_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: 167 Temperature: 1.350000 Total energy: -500.785503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.785503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.610865 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -143.564 Base-Backbone interact. energy: 0.197 local terms energy: -127.806361 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -603.943371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247200 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.001 local terms energy: -164.128914 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -605.064455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156765 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.006 local terms energy: -169.536334 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -595.397218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.397218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.973811 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.011 local terms energy: -155.844824 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -580.693178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092958 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.006 local terms energy: -154.979193 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -577.402334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514412 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.002 local terms energy: -158.078738 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -547.727763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.934113 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -154.695 Base-Backbone interact. energy: 1.423 local terms energy: -146.854002 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -561.440895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.258701 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.001 local terms energy: -141.343620 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -47.627 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -507.474354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455339 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.384 local terms energy: -136.395770 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -507.850354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.850354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.369706 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.212 local terms energy: -139.135859 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -486.616204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.881551 (E_RNA) where: Base-Base interactions energy: -361.886 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.842 local terms energy: -128.152785 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -609.891132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.891132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.938589 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.000 local terms energy: -172.540018 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -51.281 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -599.025819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.136118 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.005 local terms energy: -162.839324 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -52.588 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -599.132613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807289 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.000 local terms energy: -163.300174 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -588.680995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958632 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.001 local terms energy: -163.279035 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -563.642297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.642297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641520 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.255 local terms energy: -154.726669 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -580.832082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009455 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.002 local terms energy: -157.697743 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -535.401956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.401956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.931209 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -147.678 Base-Backbone interact. energy: 0.057 local terms energy: -145.318706 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -510.010392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.010392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.422694 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -139.370 Base-Backbone interact. energy: 2.386 local terms energy: -143.933462 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -523.781257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.781257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338402 (E_RNA) where: Base-Base interactions energy: -386.510 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.289 local terms energy: -137.538850 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -37.688 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -477.267158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.192172 (E_RNA) where: Base-Base interactions energy: -357.064 where: short stacking energy: -129.205 Base-Backbone interact. energy: 1.360 local terms energy: -133.489071 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 11.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -614.758420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.758420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.889757 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.575 local terms energy: -169.373117 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.133 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -605.876177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085778 (E_RNA) where: Base-Base interactions energy: -451.255 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.002 local terms energy: -154.829207 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -594.061641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.061641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547539 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.002 local terms energy: -160.280948 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.222 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -588.063297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615053 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.003 local terms energy: -162.009484 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -578.568288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029740 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.068 local terms energy: -154.682559 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -567.764226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.764226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048215 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.003 local terms energy: -147.613202 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.284 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -516.267105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.267105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895307 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.789 local terms energy: -137.986947 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -522.116256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.116256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172393 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.051 local terms energy: -136.195525 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -534.221202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.221202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219056 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -153.768 Base-Backbone interact. energy: 0.259 local terms energy: -129.596285 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -498.197626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.256868 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.518 local terms energy: -129.584446 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -610.288530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.441999 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.001 local terms energy: -169.537473 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -600.903486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324279 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.001 local terms energy: -164.305456 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.361 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: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -589.315037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708698 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.002 local terms energy: -159.938642 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.361 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -586.183029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322994 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.291 local terms energy: -152.856299 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.496 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -576.142283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.607231 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.122 local terms energy: -147.978214 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -49.672 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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -574.393639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597676 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.002 local terms energy: -154.527357 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.515 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -511.056654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.056654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.831097 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.485 local terms energy: -144.201035 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.729 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -538.982995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.982995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253439 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -156.167 Base-Backbone interact. energy: 0.256 local terms energy: -140.534306 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -42.174 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -528.229608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.229608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488842 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -142.140 Base-Backbone interact. energy: 1.249 local terms energy: -129.604091 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -491.751976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.751976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706542 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -130.246 Base-Backbone interact. energy: 0.569 local terms energy: -126.092577 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -608.482513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.482513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489454 (E_RNA) where: Base-Base interactions energy: -450.278 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.210921 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -605.417159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.417159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.599728 (E_RNA) where: Base-Base interactions energy: -447.071 where: short stacking energy: -176.245 Base-Backbone interact. energy: -0.123 local terms energy: -158.406121 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.034 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -595.748146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038502 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.279 local terms energy: -155.508170 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -592.796279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.796279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212318 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.000 local terms energy: -156.118111 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -581.419680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053654 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.001 local terms energy: -144.135493 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -574.587115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795157 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.161 local terms energy: -156.759416 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.892 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: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -539.282082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.480932 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.065 local terms energy: -125.537725 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -43.563 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -513.749753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.749753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.824091 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -138.582 Base-Backbone interact. energy: 2.505 local terms energy: -136.829947 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.531 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: 172 Temperature: 1.300000 Total energy: -518.249556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.249556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.751895 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.290 local terms energy: -143.463262 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -457.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.326081 (E_RNA) where: Base-Base interactions energy: -343.020 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.313 local terms energy: -121.993623 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 8.219 (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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -602.126877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332648 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.044 local terms energy: -165.922359 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -602.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.107697 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.044 local terms energy: -163.550650 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.113 (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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -595.317041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441185 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.001 local terms energy: -153.841681 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.248 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.969949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212232 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.211 local terms energy: -166.515564 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.640 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: 173 Temperature: 1.100000 Total energy: -569.942452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204449 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.008 local terms energy: -142.106296 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -48.958 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: 173 Temperature: 1.150000 Total energy: -577.851312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932727 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.002 local terms energy: -154.687894 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.891 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: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -550.819671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.819671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.963842 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.749 local terms energy: -131.769939 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -38.929 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: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -524.319529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.319529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.029199 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -148.781 Base-Backbone interact. energy: 0.067 local terms energy: -130.166278 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -508.821809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.821809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.955498 (E_RNA) where: Base-Base interactions energy: -386.082 where: short stacking energy: -152.075 Base-Backbone interact. energy: 1.644 local terms energy: -125.517622 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.134 (S_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: 173 Temperature: 1.350000 Total energy: -456.707384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.707384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.524491 (E_RNA) where: Base-Base interactions energy: -347.140 where: short stacking energy: -127.095 Base-Backbone interact. energy: 2.004 local terms energy: -115.388121 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -610.161378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233411 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.281 local terms energy: -168.103124 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -606.076225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383748 (E_RNA) where: Base-Base interactions energy: -443.935 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.008 local terms energy: -162.439892 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.254 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: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -597.360875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.526579 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -161.655 Base-Backbone interact. energy: 0.515 local terms energy: -168.152733 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.456 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: 174 Temperature: 1.050000 Total energy: -591.950670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996075 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.000 local terms energy: -158.703197 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.915 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -589.446082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866954 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.242 local terms energy: -166.768680 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.555 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -572.726218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.726218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087383 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.002 local terms energy: -150.657016 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -51.859 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: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -544.710725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.710725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.063085 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.225 local terms energy: -135.076144 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -536.849478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.849478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132205 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -146.282 Base-Backbone interact. energy: 2.663 local terms energy: -143.524326 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -491.112488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.112488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.059538 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -134.045 Base-Backbone interact. energy: 1.562 local terms energy: -129.186169 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -470.159236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.159236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.084903 (E_RNA) where: Base-Base interactions energy: -354.546 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.149 local terms energy: -119.176516 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -603.559629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694868 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.001 local terms energy: -161.737597 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.962 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -605.493595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.658464 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.241 local terms energy: -165.503314 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -52.950 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -601.335497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427690 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.003 local terms energy: -166.960511 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -586.977028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.977028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410140 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.587 local terms energy: -153.167036 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.763 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -583.960872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386299 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.003 local terms energy: -151.960566 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -570.128778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.209692 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.005 local terms energy: -145.229111 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.271 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: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -524.602608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.602608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.503065 (E_RNA) where: Base-Base interactions energy: -386.898 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.080 local terms energy: -138.729175 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -534.516594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.516594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.916971 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -152.950 Base-Backbone interact. energy: 0.958 local terms energy: -142.402783 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -43.021 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -496.021264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.021264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.044292 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.620 local terms energy: -130.780708 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 3.023 (S_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: 175 Temperature: 1.350000 Total energy: -497.898392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.898392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023729 (E_RNA) where: Base-Base interactions energy: -374.901 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.959 local terms energy: -124.163922 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -607.324391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.324391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372507 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.279 local terms energy: -162.716055 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.341 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -612.045983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.045983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.326756 (E_RNA) where: Base-Base interactions energy: -448.651 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.001 local terms energy: -163.674292 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -49.912 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -598.268819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.268819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403810 (E_RNA) where: Base-Base interactions energy: -447.184 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.001 local terms energy: -151.218255 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -589.378424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643942 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.002 local terms energy: -157.189146 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -583.292821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460423 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.001 local terms energy: -152.477391 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.526 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: 176 Temperature: 1.150000 Total energy: -562.891997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.399246 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -160.266 Base-Backbone interact. energy: 0.513 local terms energy: -147.679650 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -540.484798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.484798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.236653 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -150.042 Base-Backbone interact. energy: 0.777 local terms energy: -140.291339 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -523.677295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.677295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.170600 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.202 local terms energy: -130.705307 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.493 (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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -498.718670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.718670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931984 (E_RNA) where: Base-Base interactions energy: -365.394 where: short stacking energy: -139.922 Base-Backbone interact. energy: 1.297 local terms energy: -136.834334 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -43.482 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -479.211647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.211647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.906220 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.226 local terms energy: -134.577549 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -602.943886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.480752 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.001 local terms energy: -163.685540 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -597.511639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937422 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.001 local terms energy: -165.958756 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -603.792108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028967 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.000 local terms energy: -167.888347 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -589.540187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.972202 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.043 local terms energy: -155.667035 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -593.638131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718155 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.037 local terms energy: -158.684830 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -563.059550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.059550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.490350 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.019 local terms energy: -140.019418 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -539.006338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647641 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -151.183 Base-Backbone interact. energy: 1.295 local terms energy: -147.114272 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -40.556 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -522.850595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.850595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.753174 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.044 local terms energy: -148.222253 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -499.788599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.788599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.065881 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -141.957 Base-Backbone interact. energy: 1.042 local terms energy: -133.803084 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -467.039325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.039325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.964448 (E_RNA) where: Base-Base interactions energy: -337.997 where: short stacking energy: -125.518 Base-Backbone interact. energy: -0.410 local terms energy: -134.557222 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.147847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.223807 (E_RNA) where: Base-Base interactions energy: -446.579 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.000 local terms energy: -160.643950 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -606.827337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327739 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.003 local terms energy: -165.928137 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -609.281908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.595978 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.000 local terms energy: -165.965651 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -588.199806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.288350 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.177537 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -564.048676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.048676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535451 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.143 local terms energy: -144.706454 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -562.315119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.344941 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.015 local terms energy: -150.493527 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -49.584 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -556.576784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.576784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.906494 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.295 local terms energy: -147.003950 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -44.355 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -548.496781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832543 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -148.399 Base-Backbone interact. energy: -0.116 local terms energy: -143.416362 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -42.837 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -493.904970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.904970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.603593 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.608 local terms energy: -133.830013 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -489.190313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.190313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602678 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -134.355 Base-Backbone interact. energy: 1.171 local terms energy: -133.264785 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.027214 (E_RNA) where: Base-Base interactions energy: -448.319 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.001 local terms energy: -165.706678 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -595.318992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507428 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.002 local terms energy: -152.589936 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.816 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -594.506353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.506353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806978 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.005 local terms energy: -161.196911 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -579.859209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131317 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.003 local terms energy: -149.013120 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -595.344689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.344689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.595531 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.000 local terms energy: -153.560256 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -51.024 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -574.575139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043173 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.005 local terms energy: -149.714752 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -575.099974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.099974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654010 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.000 local terms energy: -152.383230 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -498.963024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.955147 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -140.264 Base-Backbone interact. energy: 1.035 local terms energy: -126.991417 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -529.373769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.177337 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -146.259 Base-Backbone interact. energy: 0.984 local terms energy: -138.675074 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -495.846341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.846341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.609113 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -141.058 Base-Backbone interact. energy: 0.714 local terms energy: -113.831040 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.832641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.832641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953650 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.002 local terms energy: -163.235531 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.257722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.257722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830352 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.451950 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.721 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -597.124455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318833 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.005 local terms energy: -161.881726 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -583.742651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207004 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.106 local terms energy: -153.768878 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -586.340012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670779 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.014 local terms energy: -158.581620 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -574.220568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511260 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.003 local terms energy: -150.421453 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -580.333383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.333383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541308 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.044 local terms energy: -145.988534 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -514.485795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.485795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370897 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -144.998 Base-Backbone interact. energy: 1.474 local terms energy: -144.335890 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -550.792649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166912 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.047 local terms energy: -142.037405 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -40.948 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -480.054487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.054487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958651 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.021 local terms energy: -137.188391 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 3.904 (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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -609.939456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.079821 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.001 local terms energy: -168.780125 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -607.082770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270967 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.001 local terms energy: -161.587090 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -51.058 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -601.689818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859399 (E_RNA) where: Base-Base interactions energy: -451.377 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.002 local terms energy: -150.481009 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803103 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.005 local terms energy: -152.996293 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -578.608679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.608679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282412 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -160.862 Base-Backbone interact. energy: 0.646 local terms energy: -157.322106 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -587.945923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239202 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.211 local terms energy: -159.931340 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -569.366317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.366317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.690293 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.004 local terms energy: -154.272162 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -551.827772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.041258 (E_RNA) where: Base-Base interactions energy: -404.910 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.600 local terms energy: -146.531166 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.598 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -493.128124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.128124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.586779 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.848 local terms energy: -128.927900 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -42.592 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -479.149710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.149710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.525322 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -137.209 Base-Backbone interact. energy: 4.893 local terms energy: -134.115170 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.599558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.599558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.751157 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.004 local terms energy: -165.293205 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -616.527396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.527396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799517 (E_RNA) where: Base-Base interactions energy: -446.793 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.015 local terms energy: -169.991346 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -593.071199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.071199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343403 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.002 local terms energy: -159.571226 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -47.640 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -591.713695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826153 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.004 local terms energy: -154.747896 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -49.145 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: 182 Temperature: 1.100000 Total energy: -588.857253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396583 (E_RNA) where: Base-Base interactions energy: -433.591 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.001 local terms energy: -155.804844 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -580.528698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686964 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.003 local terms energy: -150.494267 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -571.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748166 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.001 local terms energy: -143.014533 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -544.370226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.370226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849599 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -152.407 Base-Backbone interact. energy: 3.320 local terms energy: -137.938929 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -43.472 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -489.590975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.590975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.093012 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.390 local terms energy: -129.715163 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -487.471732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.471732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.971222 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.051 local terms energy: -132.112399 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -612.795778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.795778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.891486 (E_RNA) where: Base-Base interactions energy: -452.351 where: short stacking energy: -176.424 Base-Backbone interact. energy: -0.000 local terms energy: -160.539821 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.847 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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.379056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452570 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.000 local terms energy: -165.827924 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -597.982128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163349 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.000 local terms energy: -159.527641 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.887 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -593.263444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.263444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400032 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.001 local terms energy: -151.848615 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -586.322049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457630 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.001 local terms energy: -153.141758 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -573.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.791380 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.073 local terms energy: -146.793810 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -565.091650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.091650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251885 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.073 local terms energy: -135.398383 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -543.263972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.677403 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.244 local terms energy: -139.023015 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -477.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.782712 (E_RNA) where: Base-Base interactions energy: -360.289 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.873 local terms energy: -119.822517 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -485.341266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.341266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.316624 (E_RNA) where: Base-Base interactions energy: -360.093 where: short stacking energy: -141.122 Base-Backbone interact. energy: 0.489 local terms energy: -134.547756 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -613.702028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.702028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.936577 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.006 local terms energy: -170.139037 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.724 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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -601.195178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320385 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.575 local terms energy: -158.104341 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.790 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: 184 Temperature: 1.000000 Total energy: -608.832032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127942 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.000 local terms energy: -169.866601 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.055 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -586.775720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068181 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.122 local terms energy: -162.154245 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -588.184184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.223154 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.123 local terms energy: -158.352064 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -577.686919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929615 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.013 local terms energy: -158.119961 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -549.594582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.254963 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.122 local terms energy: -150.527227 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -570.782239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228878 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -158.432 Base-Backbone interact. energy: 0.263 local terms energy: -150.875459 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -495.939218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.939218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238643 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -129.466 Base-Backbone interact. energy: 2.127 local terms energy: -131.329097 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -469.549651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.549651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669883 (E_RNA) where: Base-Base interactions energy: -350.799 where: short stacking energy: -132.495 Base-Backbone interact. energy: 2.085 local terms energy: -125.912417 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -612.100696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330678 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.001 local terms energy: -167.725281 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -615.451473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.451473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.535443 (E_RNA) where: Base-Base interactions energy: -456.482 where: short stacking energy: -178.452 Base-Backbone interact. energy: -0.000 local terms energy: -159.053350 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -52.008 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -600.038040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059504 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.042 local terms energy: -150.117543 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -589.019848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046640 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.004 local terms energy: -153.855382 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -579.763849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.763849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979704 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.002 local terms energy: -156.886317 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -578.921352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382342 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.002 local terms energy: -152.667916 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -551.605357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.005719 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.137 local terms energy: -143.049607 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -547.781411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131221 (E_RNA) where: Base-Base interactions energy: -408.256 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.710 local terms energy: -139.165034 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -489.866288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.306782 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.934 local terms energy: -115.853988 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -458.772671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.772671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.846840 (E_RNA) where: Base-Base interactions energy: -333.574 where: short stacking energy: -129.524 Base-Backbone interact. energy: -1.496 local terms energy: -127.037907 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -618.467296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.467296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.806809 (E_RNA) where: Base-Base interactions energy: -447.758 where: short stacking energy: -175.412 Base-Backbone interact. energy: -0.000 local terms energy: -171.156561 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.708813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.708813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.781240 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.000 local terms energy: -169.709065 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -53.165 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -597.844567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.216021 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.555961 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -588.292167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.670135 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.010 local terms energy: -148.931098 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -593.418385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.626817 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.001 local terms energy: -157.923411 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.777 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -573.872466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358171 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.022 local terms energy: -151.350515 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -567.029892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324240 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.002 local terms energy: -145.674948 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -546.110863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.110863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274058 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.009 local terms energy: -144.865934 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -487.155967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.155967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.325023 (E_RNA) where: Base-Base interactions energy: -361.497 where: short stacking energy: -134.994 Base-Backbone interact. energy: -0.370 local terms energy: -130.458463 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -503.614636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.614636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.010616 (E_RNA) where: Base-Base interactions energy: -380.226 where: short stacking energy: -138.828 Base-Backbone interact. energy: -1.646 local terms energy: -122.138574 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -616.487433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.487433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.562964 (E_RNA) where: Base-Base interactions energy: -449.604 where: short stacking energy: -176.482 Base-Backbone interact. energy: -0.001 local terms energy: -166.957863 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -604.308165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623699 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.244 local terms energy: -158.437750 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -603.790311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899892 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.002 local terms energy: -166.223842 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -592.057568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527308 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.042 local terms energy: -166.329209 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -582.808258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034298 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.002 local terms energy: -153.077652 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -571.509804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.397497 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.002 local terms energy: -146.587878 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -568.166626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414567 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -162.012 Base-Backbone interact. energy: 0.873 local terms energy: -138.295637 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -552.645763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979518 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.137 local terms energy: -144.328740 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -489.307324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.307324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.097297 (E_RNA) where: Base-Base interactions energy: -364.387 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.257 local terms energy: -130.822823 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -479.720463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.331986 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -140.492 Base-Backbone interact. energy: 3.380 local terms energy: -126.875155 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -612.545266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.545266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.695347 (E_RNA) where: Base-Base interactions energy: -447.054 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.000 local terms energy: -165.641260 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -48.889 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -612.807791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.807791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.052588 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.000 local terms energy: -162.832363 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -52.075 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -598.364077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455215 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.013 local terms energy: -158.042289 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -600.494044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805829 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.002 local terms energy: -165.679377 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -582.819411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096336 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.005 local terms energy: -154.076841 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.784 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: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -584.817145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.161679 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.000 local terms energy: -157.184919 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.567 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -559.351356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803311 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.004 local terms energy: -141.978992 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -566.448275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610096 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.303 local terms energy: -140.990740 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -49.206 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -498.044205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.044205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.836857 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -135.939 Base-Backbone interact. energy: 1.571 local terms energy: -128.934646 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -37.438 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -487.722185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.722185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.152742 (E_RNA) where: Base-Base interactions energy: -365.081 where: short stacking energy: -131.749 Base-Backbone interact. energy: 1.869 local terms energy: -129.150182 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.064937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.421590 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.002 local terms energy: -165.177221 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -607.260576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.260576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.700433 (E_RNA) where: Base-Base interactions energy: -449.630 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.213 local terms energy: -157.857408 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -605.043756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.043756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592607 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.003 local terms energy: -165.917064 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -593.629584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.103581 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.285 local terms energy: -168.137062 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -588.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256067 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.002 local terms energy: -155.670398 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -566.155177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427581 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.006 local terms energy: -147.220598 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -569.334074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.856486 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.001 local terms energy: -148.470286 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -563.258288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531061 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.001 local terms energy: -147.069785 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -49.194 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -506.772575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.772575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.962604 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -140.538 Base-Backbone interact. energy: 0.279 local terms energy: -125.914182 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -42.094 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -481.042421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.042421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.500948 (E_RNA) where: Base-Base interactions energy: -355.492 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.380 local terms energy: -127.629425 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -608.726736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824589 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.002 local terms energy: -169.692984 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.647393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.647393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333570 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.298 local terms energy: -172.472157 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -601.731800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.079353 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.000 local terms energy: -162.259957 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -589.353335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.401923 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.004 local terms energy: -156.011877 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.723 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -582.473969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.473969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.657704 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -148.983593 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -48.231 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -589.865901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130024 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.006 local terms energy: -157.940455 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -558.294033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705010 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.001 local terms energy: -137.552983 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -581.098130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893685 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.000 local terms energy: -148.917255 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.012 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: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -507.871207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.871207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787770 (E_RNA) where: Base-Base interactions energy: -383.490 where: short stacking energy: -143.916 Base-Backbone interact. energy: 6.803 local terms energy: -132.100972 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -478.994415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.994415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.463613 (E_RNA) where: Base-Base interactions energy: -361.807 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.679 local terms energy: -120.847945 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -606.605019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704687 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.017 local terms energy: -162.856600 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.452 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: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -607.553930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.553930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893192 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.436 local terms energy: -169.550164 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -599.988548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085278 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.011 local terms energy: -160.171936 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -601.805186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.805186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.902106 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.001 local terms energy: -158.166688 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.785769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927724 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.123 local terms energy: -160.437292 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.397 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -576.045731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317782 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.132 local terms energy: -146.701956 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -561.722934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.722934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347433 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.042 local terms energy: -141.012888 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -48.841 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: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -504.079909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.079909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.881696 (E_RNA) where: Base-Base interactions energy: -376.523 where: short stacking energy: -129.244 Base-Backbone interact. energy: 0.419 local terms energy: -128.777583 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -35.668 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: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -560.529403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.734510 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.239 local terms energy: -152.589888 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -50.611 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -488.897202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.897202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463480 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.659 local terms energy: -124.868080 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.304105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.304105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395625 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -171.042504 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -52.332 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: 192 Temperature: 0.950000 Total energy: -604.267869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.413999 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.014 local terms energy: -157.550122 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.336 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -602.199613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309610 (E_RNA) where: Base-Base interactions energy: -449.864 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.041 local terms energy: -152.404261 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -587.975360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232305 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.212 local terms energy: -148.991911 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -50.012 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -582.045891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252414 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.003 local terms energy: -153.186319 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -580.475260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883759 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.044 local terms energy: -155.357921 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.379 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -562.549262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705784 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.007 local terms energy: -146.308787 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -516.551452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.551452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.524877 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.125 local terms energy: -133.810379 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -554.944342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.944342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.094915 (E_RNA) where: Base-Base interactions energy: -408.176 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -146.917577 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -487.848341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.440321 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.508 local terms energy: -118.977727 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -609.743019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.743019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895865 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.001 local terms energy: -167.778494 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -49.908 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: 193 Temperature: 0.950000 Total energy: -605.402855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580093 (E_RNA) where: Base-Base interactions energy: -446.878 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.575 local terms energy: -158.127652 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -596.943651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108486 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.023 local terms energy: -164.394978 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -586.571360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894513 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.156 local terms energy: -151.831837 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -50.736 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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.485299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.809334 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.044 local terms energy: -140.387510 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -579.870488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.870488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123740 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.005 local terms energy: -159.630265 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -564.912593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120200 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.001 local terms energy: -140.788891 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -565.237179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902399 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.046 local terms energy: -146.220605 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.733 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -486.733618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.733618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.934362 (E_RNA) where: Base-Base interactions energy: -370.313 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.128 local terms energy: -117.493601 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -484.478865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.478865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.020380 (E_RNA) where: Base-Base interactions energy: -370.522 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.121 local terms energy: -118.241923 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -613.782503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.310007 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.001 local terms energy: -173.270461 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -52.729 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.132493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523632 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.126 local terms energy: -160.043994 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.557786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682608 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.016 local terms energy: -158.905335 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -588.551221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701939 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.005 local terms energy: -160.408417 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -584.339638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189696 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.000 local terms energy: -159.699971 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -576.318054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.318054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544627 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.002 local terms energy: -148.809027 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -48.479 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -572.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.323300 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -161.249 Base-Backbone interact. energy: 0.565 local terms energy: -143.247520 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -574.292378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.292378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773428 (E_RNA) where: Base-Base interactions energy: -414.630 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.003 local terms energy: -160.140469 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -524.745140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.745140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.119657 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.317 local terms energy: -136.009991 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -484.240582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.240582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.758073 (E_RNA) where: Base-Base interactions energy: -356.438 where: short stacking energy: -128.926 Base-Backbone interact. energy: 6.900 local terms energy: -142.219874 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -614.856825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.856825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.928338 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.043 local terms energy: -166.026840 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.270 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -601.800927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030671 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.001 local terms energy: -162.720639 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -47.685 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -592.906153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998246 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.002 local terms energy: -153.065621 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.282679 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.003 local terms energy: -163.269102 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.884 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: 195 Temperature: 1.100000 Total energy: -584.380343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.380343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.569019 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.283 local terms energy: -150.276986 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -578.529028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770217 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.001 local terms energy: -152.247650 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -576.841302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958256 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.002 local terms energy: -150.347684 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.356 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -516.760703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.760703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315998 (E_RNA) where: Base-Base interactions energy: -379.163 where: short stacking energy: -144.442 Base-Backbone interact. energy: 0.001 local terms energy: -138.154212 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -38.926 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -565.394133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584727 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.238 local terms energy: -141.399615 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -488.310317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.310317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.277389 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -133.251 Base-Backbone interact. energy: 1.361 local terms energy: -137.510137 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -610.052386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.052386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.125738 (E_RNA) where: Base-Base interactions energy: -444.534 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.003 local terms energy: -165.588768 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -606.336504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638166 (E_RNA) where: Base-Base interactions energy: -445.390 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.001 local terms energy: -161.246582 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -597.490768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874442 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.047 local terms energy: -161.792922 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -594.893672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.064283 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.522947 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -573.071516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.435313 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.002 local terms energy: -150.018742 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -579.813248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.813248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945291 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.001 local terms energy: -149.385063 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.395 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -569.578038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.944911 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.002 local terms energy: -138.642803 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -502.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.771068 (E_RNA) where: Base-Base interactions energy: -382.068 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.354 local terms energy: -122.145673 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -566.847165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554358 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.122 local terms energy: -155.901882 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -500.329331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.329331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868697 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -135.670 Base-Backbone interact. energy: 1.295 local terms energy: -126.296423 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -615.026002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.026002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.200382 (E_RNA) where: Base-Base interactions energy: -446.230 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.332 local terms energy: -168.638317 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -613.154757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.154757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.521721 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.000 local terms energy: -164.808890 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -597.753820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072198 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.002 local terms energy: -162.921929 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.425 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -581.248311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.248311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613810 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.001 local terms energy: -145.106974 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -577.404192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.138519 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -159.962 Base-Backbone interact. energy: 0.393 local terms energy: -161.002818 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -571.316186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.316186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357580 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.008 local terms energy: -136.219707 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -49.266 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -587.867604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931615 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.292 local terms energy: -151.026204 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.835 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -549.949986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037824 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.251 local terms energy: -133.837566 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -47.318 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -514.272718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.498440 (E_RNA) where: Base-Base interactions energy: -382.391 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.648 local terms energy: -131.458961 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -37.337 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -514.160483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.160483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542604 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -146.757 Base-Backbone interact. energy: 0.115 local terms energy: -131.910448 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -610.065967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.065967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151925 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.001 local terms energy: -168.330591 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -610.720613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.834435 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.211 local terms energy: -167.102548 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.370331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661426 (E_RNA) where: Base-Base interactions energy: -447.876 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.004 local terms energy: -149.781546 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.845 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -585.537892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841826 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.004 local terms energy: -154.750381 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -584.879752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162081 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.022 local terms energy: -155.305876 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -573.231027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388854 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.003 local terms energy: -145.430371 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -569.120202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.338170 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.001 local terms energy: -143.946359 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.504 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -569.638701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153578 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.001 local terms energy: -146.453579 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -498.306075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.154639 (E_RNA) where: Base-Base interactions energy: -367.023 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.025 local terms energy: -132.106478 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -499.612722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.612722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.121969 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -143.913 Base-Backbone interact. energy: 3.533 local terms energy: -118.612756 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -37.241 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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -610.538164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.538164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689309 (E_RNA) where: Base-Base interactions energy: -444.088 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.004 local terms energy: -166.597558 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -604.560921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.856872 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.011 local terms energy: -164.196731 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.643 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -593.495707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639406 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.037 local terms energy: -164.142335 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.273 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -593.185469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559042 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.215 local terms energy: -158.140786 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.526136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186980 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.000 local terms energy: -160.205737 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -575.307324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666931 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.000 local terms energy: -148.302536 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -566.328872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438721 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.001 local terms energy: -147.750853 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.509 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -568.831235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053699 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.002 local terms energy: -143.639574 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -50.470 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -500.008427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.008427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.027158 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -143.616 Base-Backbone interact. energy: 4.107 local terms energy: -132.587176 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -503.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.387462 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -136.739 Base-Backbone interact. energy: 0.638 local terms energy: -136.847557 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -612.368465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.368465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.671158 (E_RNA) where: Base-Base interactions energy: -448.597 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.002 local terms energy: -164.439761 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -602.922001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077337 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -174.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.314973 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.220 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -593.229578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643887 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.049 local terms energy: -163.404439 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -596.277916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537822 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.002 local terms energy: -163.603750 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.797 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -581.608525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801750 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.157 local terms energy: -153.814636 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -52.630 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: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -579.032603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296991 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -168.242 Base-Backbone interact. energy: 0.507 local terms energy: -151.423742 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -565.040000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.040000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004939 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.011 local terms energy: -154.443392 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -548.416491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673055 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.002 local terms energy: -139.547101 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -47.353 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -504.338249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.338249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.798194 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -145.042 Base-Backbone interact. energy: 1.024 local terms energy: -124.497086 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -467.596071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.596071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.581500 (E_RNA) where: Base-Base interactions energy: -350.332 where: short stacking energy: -131.699 Base-Backbone interact. energy: -1.038 local terms energy: -121.211806 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -614.757071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.757071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.858899 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.000 local terms energy: -170.572566 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -609.012809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.012809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.238673 (E_RNA) where: Base-Base interactions energy: -446.674 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.002 local terms energy: -162.562225 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.123 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.624469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864332 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.132 local terms energy: -160.317736 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.221908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.513008 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.001 local terms energy: -158.394649 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -585.495044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122181 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.008 local terms energy: -161.420921 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -580.405873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733416 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.006 local terms energy: -146.133709 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -49.363 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -565.880184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318019 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.008 local terms energy: -148.396364 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -555.301150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822548 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.003 local terms energy: -135.289727 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -49.494 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -493.767497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.767497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.898984 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -132.459 Base-Backbone interact. energy: 3.642 local terms energy: -128.837361 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -501.335804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.335804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818086 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -136.509 Base-Backbone interact. energy: 0.726 local terms energy: -118.334545 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -600.969764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.969764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244632 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.001 local terms energy: -159.917341 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -598.758320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.758320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067561 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.002 local terms energy: -162.494744 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -592.480242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572754 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.011 local terms energy: -160.689777 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -604.690280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795171 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.000 local terms energy: -164.232981 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 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: -590.067021 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.000 local terms energy: -167.146175 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -576.800308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871218 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.002 local terms energy: -158.263972 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.055 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -572.756162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.756162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076718 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.003 local terms energy: -157.385780 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -546.450127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.809869 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.283 local terms energy: -142.289348 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -496.863373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.863373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.205294 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.635 local terms energy: -125.790671 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -38.033 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -479.493097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.493097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.826484 (E_RNA) where: Base-Base interactions energy: -347.464 where: short stacking energy: -119.994 Base-Backbone interact. energy: 0.869 local terms energy: -134.231684 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -617.734419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.734419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.261119 (E_RNA) where: Base-Base interactions energy: -452.347 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.001 local terms energy: -165.912711 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -51.266 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: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -596.115308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592003 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.002 local terms energy: -158.613422 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -598.484216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836399 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.002 local terms energy: -158.237484 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.067 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -598.423468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952415 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.163 local terms energy: -161.994641 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -588.394779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778021 (E_RNA) where: Base-Base interactions energy: -430.264 where: short stacking energy: -167.196 Base-Backbone interact. energy: 0.407 local terms energy: -158.920985 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.129 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.019970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450403 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.002 local terms energy: -157.551648 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -583.656941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087709 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.587 local terms energy: -158.831405 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -491.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.933886 (E_RNA) where: Base-Base interactions energy: -361.243 where: short stacking energy: -127.397 Base-Backbone interact. energy: -0.023 local terms energy: -131.667732 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -557.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454884 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.002 local terms energy: -137.483685 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -475.729379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.729379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.976448 (E_RNA) where: Base-Base interactions energy: -358.956 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.324 local terms energy: -118.696270 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -609.127561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.127561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.599265 (E_RNA) where: Base-Base interactions energy: -446.008 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.001 local terms energy: -163.590757 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -597.607755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851420 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.005 local terms energy: -161.154349 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -599.757581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.757581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875144 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.006 local terms energy: -164.415341 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.687 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -585.434902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849431 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.061 local terms energy: -148.749244 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -587.686572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.990689 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.005 local terms energy: -155.130514 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -581.202638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.202638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448689 (E_RNA) where: Base-Base interactions energy: -429.921 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.005 local terms energy: -151.522425 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -514.816267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.816267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055030 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.295 local terms energy: -142.333634 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -568.879136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228717 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.070 local terms energy: -147.005668 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -553.327425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.327425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995916 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.028 local terms energy: -135.807808 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -481.701377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.701377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012489 (E_RNA) where: Base-Base interactions energy: -353.447 where: short stacking energy: -137.609 Base-Backbone interact. energy: -1.678 local terms energy: -130.887975 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -614.632803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.632803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.826048 (E_RNA) where: Base-Base interactions energy: -447.809 where: short stacking energy: -176.579 Base-Backbone interact. energy: -0.023 local terms energy: -166.994423 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -50.429 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: 205 Temperature: 0.950000 Total energy: -604.364604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507549 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.163 local terms energy: -171.624330 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -609.055358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.055358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302527 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.001 local terms energy: -161.521019 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -596.187002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468077 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.437 local terms energy: -163.349345 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -52.177 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -577.727457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.727457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136045 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.212 local terms energy: -159.526421 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -584.655394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.062038 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.138 local terms energy: -160.001539 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -52.248 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -495.858746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.858746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.257697 (E_RNA) where: Base-Base interactions energy: -376.013 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.040 local terms energy: -121.217616 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -562.177813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690986 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.236 local terms energy: -144.656602 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -49.221 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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -538.804297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.804297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.026461 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.168 local terms energy: -148.561238 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -479.778266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.778266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.828912 (E_RNA) where: Base-Base interactions energy: -350.909 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.578 local terms energy: -129.365276 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.783501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.783501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.054579 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.001 local terms energy: -175.640173 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.271 (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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -606.824826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.096970 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.001 local terms energy: -169.115015 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -604.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.714250 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.001 local terms energy: -162.810870 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -591.821872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075463 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.003 local terms energy: -161.150965 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -568.646383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787524 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.015 local terms energy: -152.912315 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -46.353 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -571.847403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160962 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.011 local terms energy: -156.369398 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -571.092690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619963 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.000 local terms energy: -150.513058 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -50.643 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: 206 Temperature: 1.250000 Total energy: -495.819049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.819049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.706727 (E_RNA) where: Base-Base interactions energy: -352.765 where: short stacking energy: -131.163 Base-Backbone interact. energy: 0.445 local terms energy: -146.672453 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -554.222466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531646 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.157 local terms energy: -136.538194 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -48.184 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -478.878237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.878237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.925835 (E_RNA) where: Base-Base interactions energy: -349.049 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.260 local terms energy: -131.617288 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -614.248128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.248128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.497613 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.001 local terms energy: -168.184038 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -610.777289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.777289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.952903 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.000 local terms energy: -172.620181 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -52.216 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.603246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845899 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.001 local terms energy: -155.380758 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -579.439299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774964 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -160.898 Base-Backbone interact. energy: 0.296 local terms energy: -156.446469 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -47.419 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -589.050141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.205736 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.008 local terms energy: -160.196290 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -586.046173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052373 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -151.820525 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.642 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: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -562.917911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.917911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.129587 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.001 local terms energy: -131.741596 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -49.152 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -546.982512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.982512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355831 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.001 local terms energy: -143.805090 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -46.249 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: 207 Temperature: 1.300000 Total energy: -490.225234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.225234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.030378 (E_RNA) where: Base-Base interactions energy: -369.818 where: short stacking energy: -135.372 Base-Backbone interact. energy: -1.001 local terms energy: -122.211592 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -483.791380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.308915 (E_RNA) where: Base-Base interactions energy: -360.412 where: short stacking energy: -135.330 Base-Backbone interact. energy: 1.988 local terms energy: -129.897709 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -615.207861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.207861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.335430 (E_RNA) where: Base-Base interactions energy: -439.735 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.046 local terms energy: -175.553908 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -52.164 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -611.642000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.642000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.836226 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.001 local terms energy: -166.723177 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -592.575740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716028 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.290 local terms energy: -159.257434 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -581.333859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376054 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -158.466 Base-Backbone interact. energy: 0.737 local terms energy: -158.251718 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.068 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -579.300729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.300729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924923 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.007 local terms energy: -155.961328 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -569.434769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.033401 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.013 local terms energy: -141.985155 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -572.116506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494188 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.290 local terms energy: -145.381195 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -546.469703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.469703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883930 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.016 local terms energy: -128.348870 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -47.100 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -485.632138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.632138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.751590 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -130.712 Base-Backbone interact. energy: 1.509 local terms energy: -126.268992 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -38.216 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -481.155980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.155980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.101399 (E_RNA) where: Base-Base interactions energy: -358.480 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.566 local terms energy: -125.055376 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 2.945 (S_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: 209 Temperature: 0.900000 Total energy: -613.421148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.421148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.573698 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -179.547 Base-Backbone interact. energy: -0.002 local terms energy: -166.068528 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -604.441431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.441431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154873 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -175.868 Base-Backbone interact. energy: -0.003 local terms energy: -161.614931 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.847 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -602.154829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386845 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.122 local terms energy: -158.300583 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -595.266732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.266732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929722 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -166.762346 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -52.881 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -578.271758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.271758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370909 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.105 local terms energy: -153.731198 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -578.242024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485843 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.002 local terms energy: -153.722611 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -570.509257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340356 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -163.115 Base-Backbone interact. energy: 0.230 local terms energy: -147.731365 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -559.894236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340069 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.001 local terms energy: -148.965811 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.916 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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -487.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434552 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -137.219 Base-Backbone interact. energy: 0.595 local terms energy: -125.257741 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 5.035 (S_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: 209 Temperature: 1.350000 Total energy: -483.172331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.172331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.654647 (E_RNA) where: Base-Base interactions energy: -361.587 where: short stacking energy: -134.343 Base-Backbone interact. energy: 0.926 local terms energy: -126.993908 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -619.134561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.134561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.216881 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.000 local terms energy: -168.707050 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -604.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649838 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.370901 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.186 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -607.604246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.604246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.966967 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.000 local terms energy: -173.723759 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -595.258291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684375 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.001 local terms energy: -155.607497 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.704425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907822 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.005 local terms energy: -142.840058 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -52.315 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -567.598840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.154919 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.027 local terms energy: -157.675860 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.536 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -559.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.453963 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.158 local terms energy: -146.107932 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -538.945092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.945092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.350512 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.578 local terms energy: -131.029073 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -492.571123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.571123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.386227 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.143 local terms energy: -119.005798 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.534 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -466.479892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.479892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.800301 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.924 Base-Backbone interact. energy: 1.415 local terms energy: -127.693080 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -614.623574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.623574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.780602 (E_RNA) where: Base-Base interactions energy: -450.481 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.002 local terms energy: -164.297868 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -602.164780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.164780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180101 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.123 local terms energy: -156.692053 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.015 (S_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: 211 Temperature: 1.000000 Total energy: -600.382430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421085 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.001 local terms energy: -158.967571 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.296 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -586.841105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.841105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.174329 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.248 local terms energy: -156.663514 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -582.913712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.913712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.432611 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.044 local terms energy: -152.101573 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -570.890104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.315778 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.003 local terms energy: -148.711845 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.548 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -575.700550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094076 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.254 local terms energy: -158.307039 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.321 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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -530.969122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.969122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.248567 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.013 local terms energy: -139.679768 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -46.087 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -496.430885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.132288 (E_RNA) where: Base-Base interactions energy: -370.021 where: short stacking energy: -138.544 Base-Backbone interact. energy: 0.280 local terms energy: -130.391022 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -449.654996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.654996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.145488 (E_RNA) where: Base-Base interactions energy: -321.008 where: short stacking energy: -120.102 Base-Backbone interact. energy: 0.457 local terms energy: -132.595057 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 3.490 (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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -605.869773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.019284 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.002 local terms energy: -158.261587 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -51.733 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -606.419629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.419629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496524 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.060 local terms energy: -164.693866 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -591.985505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.985505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.617911 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.035 local terms energy: -158.843109 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -587.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862984 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.001 local terms energy: -158.281656 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -592.660135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.870893 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.122 local terms energy: -154.346532 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -576.099360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268232 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.296 local terms energy: -146.150272 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -48.918 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -553.925083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.153811 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.023 local terms energy: -151.376337 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -534.337065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.932166 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.044 local terms energy: -137.883260 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -503.543472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.543472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591196 (E_RNA) where: Base-Base interactions energy: -377.817 where: short stacking energy: -139.561 Base-Backbone interact. energy: -1.212 local terms energy: -125.562589 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -469.300327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.300327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.036797 (E_RNA) where: Base-Base interactions energy: -350.536 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.362 local terms energy: -121.138658 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -38.932 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.552276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.552276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.761343 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.280 local terms energy: -162.031539 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -604.304580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.304580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385335 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.001 local terms energy: -157.252376 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -50.901 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: 213 Temperature: 1.000000 Total energy: -602.132827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267309 (E_RNA) where: Base-Base interactions energy: -437.571 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.245 local terms energy: -164.451604 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.229 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -598.945586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.945586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200125 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.001 local terms energy: -163.561473 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.226 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -580.689889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812197 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.000 local terms energy: -152.660650 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -570.634030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090239 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.239 local terms energy: -147.939848 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -566.800119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008392 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.003 local terms energy: -142.887019 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -47.014 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -567.232184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.502192 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.173 local terms energy: -149.442821 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -511.273051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547723 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -144.982 Base-Backbone interact. energy: 1.368 local terms energy: -128.265802 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -501.298838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.983646 (E_RNA) where: Base-Base interactions energy: -382.083 where: short stacking energy: -146.441 Base-Backbone interact. energy: 1.299 local terms energy: -121.199145 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -39.377 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -603.941129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.941129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.326807 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.046 local terms energy: -158.171574 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.179262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284209 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.002 local terms energy: -168.175509 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.689 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -602.401160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486103 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.002 local terms energy: -156.048505 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -593.521163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.521163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944960 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.765362 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -583.292041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730492 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.002 local terms energy: -147.588980 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -574.054051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.054051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343436 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.284 local terms energy: -134.241789 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -556.200212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614583 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.011 local terms energy: -143.381368 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -46.660 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -558.579597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702216 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.127 local terms energy: -144.248221 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -513.012088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.077474 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -146.300 Base-Backbone interact. energy: 0.021 local terms energy: -127.258728 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -464.003358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.003358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.881950 (E_RNA) where: Base-Base interactions energy: -354.818 where: short stacking energy: -128.769 Base-Backbone interact. energy: 0.209 local terms energy: -110.272959 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -36.937 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -614.949956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.949956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.173508 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.001 local terms energy: -173.108267 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.525 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -605.622428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.840602 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -176.758 Base-Backbone interact. energy: -0.002 local terms energy: -160.769732 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.260 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -597.507880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968752 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.005 local terms energy: -160.053901 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -591.048998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.048998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.252942 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.001 local terms energy: -156.731883 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.823 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -577.877272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161993 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.444450 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.641 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -566.559319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880502 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.003 local terms energy: -140.402191 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.252 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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -548.052999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436090 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.002 local terms energy: -134.469035 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -559.367144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.775193 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.008 local terms energy: -135.727173 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -501.147240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.147240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.707084 (E_RNA) where: Base-Base interactions energy: -363.323 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.946 local terms energy: -138.437858 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -489.028124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.759727 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -135.205 Base-Backbone interact. energy: -0.305 local terms energy: -127.637120 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -603.634790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.668328 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -171.819 Base-Backbone interact. energy: 0.056 local terms energy: -164.645330 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.474 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -597.926465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.445283 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.000 local terms energy: -166.336103 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -606.591543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.591543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.775282 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.122 local terms energy: -159.707528 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.059 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.407146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545672 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -156.771935 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -580.156299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250962 (E_RNA) where: Base-Base interactions energy: -436.250 where: short stacking energy: -168.159 Base-Backbone interact. energy: 0.250 local terms energy: -144.251763 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.787 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -576.471247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767528 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.280 local terms energy: -145.566745 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -563.140045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.391489 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.001 local terms energy: -143.014152 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -43.800 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -558.063867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.063867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200116 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.169 local terms energy: -146.885760 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -543.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.476358 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.006 local terms energy: -142.252318 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -508.212374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561881 (E_RNA) where: Base-Base interactions energy: -378.107 where: short stacking energy: -141.478 Base-Backbone interact. energy: 1.450 local terms energy: -132.904545 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -613.745193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.859407 (E_RNA) where: Base-Base interactions energy: -448.885 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.000 local terms energy: -164.974439 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -597.773333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.773333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978908 (E_RNA) where: Base-Base interactions energy: -443.375 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.001 local terms energy: -154.603498 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.613 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.511227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696188 (E_RNA) where: Base-Base interactions energy: -450.096 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.001 local terms energy: -146.598960 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.596 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: 217 Temperature: 1.050000 Total energy: -588.257647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313619 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.011 local terms energy: -150.599328 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.476 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: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -583.340011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178641 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.003 local terms energy: -154.311921 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -563.927514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.927514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.051026 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.252 local terms energy: -140.656828 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -49.296 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -583.624425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243024 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.006 local terms energy: -156.474150 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -557.937500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030728 (E_RNA) where: Base-Base interactions energy: -419.589 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.003 local terms energy: -138.438112 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.474 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: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -547.384579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.384579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733061 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.002 local terms energy: -143.975443 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -493.184794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.992974 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -136.117 Base-Backbone interact. energy: 0.031 local terms energy: -133.743713 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 4.808 (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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -608.476105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.476105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.617201 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.576 local terms energy: -165.598423 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -50.715 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: 218 Temperature: 0.950000 Total energy: -608.826261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099606 (E_RNA) where: Base-Base interactions energy: -445.160 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.001 local terms energy: -163.938497 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -592.083643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176894 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.010 local terms energy: -163.405049 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.765216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934999 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.282 local terms energy: -156.160466 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -589.648101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721710 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.000 local terms energy: -153.896528 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.147 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -576.680893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959082 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.001 local terms energy: -154.036886 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -562.892497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.892497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.109441 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.011 local terms energy: -145.776268 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -550.493092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510036 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.414 local terms energy: -146.423547 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -558.919742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470405 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.002 local terms energy: -156.105051 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.436 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: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -511.477181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.500215 (E_RNA) where: Base-Base interactions energy: -385.825 where: short stacking energy: -149.597 Base-Backbone interact. energy: 2.090 local terms energy: -128.765122 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -613.309926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.309926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.521476 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.008 local terms energy: -167.089669 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -591.719953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.381270 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.000 local terms energy: -152.636377 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.742 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -597.532010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698043 (E_RNA) where: Base-Base interactions energy: -447.540 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.001 local terms energy: -150.157559 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.397 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -599.128568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.423038 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.588555 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -589.021924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540002 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.002 local terms energy: -150.036455 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -572.942482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236595 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -158.840 Base-Backbone interact. energy: 0.169 local terms energy: -153.499557 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -574.986030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423690 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.001 local terms energy: -147.217569 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -552.329660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010306 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.001 local terms energy: -142.333764 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -48.961 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -556.438703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044752 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.048 local terms energy: -139.272345 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -496.879604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.825784 (E_RNA) where: Base-Base interactions energy: -370.892 where: short stacking energy: -126.121 Base-Backbone interact. energy: 0.918 local terms energy: -127.852093 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -609.835990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.835990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.408749 (E_RNA) where: Base-Base interactions energy: -442.498 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.332 local terms energy: -167.578948 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.107 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: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.431496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643503 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.001 local terms energy: -161.230636 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -599.591058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989746 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.001 local terms energy: -158.663324 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -52.576 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -592.072067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276981 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.000 local terms energy: -161.516483 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.303 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -584.037784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.037784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.258456 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.002 local terms energy: -155.577427 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.591759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.743747 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.005 local terms energy: -141.958910 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.790 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -564.805350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728898 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.006 local terms energy: -147.338185 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -567.765800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047847 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.006 local terms energy: -145.782820 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.848 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -552.109047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.109047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747702 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.122 local terms energy: -143.870451 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -45.144 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -491.358968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.358968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.742375 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -125.789 Base-Backbone interact. energy: 1.239 local terms energy: -130.147466 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -610.044329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.044329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.167197 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.001 local terms energy: -170.847460 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -599.365485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.365485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.612194 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.002 local terms energy: -160.754455 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -596.158448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664145 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.450 local terms energy: -159.910577 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.158 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.979206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034178 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.001 local terms energy: -148.365619 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -584.020572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160286 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.042 local terms energy: -152.327228 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -573.961218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238126 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.002 local terms energy: -150.092774 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -568.784555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101088 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.001 local terms energy: -137.660995 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.625 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -562.589690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.967184 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.022 local terms energy: -133.125543 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -554.730948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.771167 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.004 local terms energy: -136.293084 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.778 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -484.344418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.344418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.178518 (E_RNA) where: Base-Base interactions energy: -356.434 where: short stacking energy: -131.753 Base-Backbone interact. energy: -1.656 local terms energy: -127.088514 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.781409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.781409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.915137 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.005 local terms energy: -167.155966 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -52.447 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -602.510964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.510964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.800950 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.001 local terms energy: -166.228176 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -593.839492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.839492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839492 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.003 local terms energy: -161.403956 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -590.239386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.239386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735082 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.002 local terms energy: -155.502072 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -585.224238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.328695 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.041 local terms energy: -156.824150 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -45.218 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -582.510518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620172 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.302 local terms energy: -155.504042 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -565.031677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.031677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272621 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.127 local terms energy: -149.629221 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -46.411 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -575.181632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.181632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626844 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.015 local terms energy: -158.119420 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -543.569664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.002522 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.002 local terms energy: -144.627951 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -501.318165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.318165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.724919 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -134.947 Base-Backbone interact. energy: -1.532 local terms energy: -123.687493 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -38.408 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -613.028229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.028229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.272804 (E_RNA) where: Base-Base interactions energy: -454.427 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.002 local terms energy: -158.844115 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -602.992558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.992558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220937 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.002 local terms energy: -159.281636 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -594.685829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987546 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.001 local terms energy: -163.239106 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -50.518 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: 223 Temperature: 1.050000 Total energy: -588.180944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.180944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265986 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -166.664 Base-Backbone interact. energy: 0.681 local terms energy: -147.905029 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -584.816780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017833 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.003 local terms energy: -157.354758 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -578.213477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469888 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.422 local terms energy: -156.344429 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -575.165391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464564 (E_RNA) where: Base-Base interactions energy: -428.528 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.007 local terms energy: -146.929734 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -549.573341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.901791 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.001 local terms energy: -138.615657 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -553.514905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.514905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020757 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.044 local terms energy: -146.867231 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.532 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: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -487.788845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.788845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.271182 (E_RNA) where: Base-Base interactions energy: -361.389 where: short stacking energy: -135.915 Base-Backbone interact. energy: 4.748 local terms energy: -134.631108 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.694974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793507 (E_RNA) where: Base-Base interactions energy: -444.381 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -162.411539 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.810 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -602.026371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.026371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389233 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.174 local terms energy: -161.919718 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -598.955587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128509 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.125 local terms energy: -165.280299 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -594.981217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.981217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190550 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -158.396234 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -582.441173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.834841 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.002 local terms energy: -150.354797 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.966 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -583.114601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.114601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368120 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.157 local terms energy: -157.874830 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -49.326 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -576.827275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.827275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339566 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.004 local terms energy: -161.291381 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -550.006297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.006297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577379 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.002 local terms energy: -141.262700 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -45.984 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -567.212087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766983 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.012 local terms energy: -144.588732 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -50.193 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -477.612759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.686701 (E_RNA) where: Base-Base interactions energy: -365.401 where: short stacking energy: -138.069 Base-Backbone interact. energy: 0.694 local terms energy: -113.980453 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -607.566710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.684751 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -175.276 Base-Backbone interact. energy: -0.632 local terms energy: -158.858508 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -596.515438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817231 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.002 local terms energy: -160.019945 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -598.313484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.313484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645227 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.001 local terms energy: -167.421390 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -604.597641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831983 (E_RNA) where: Base-Base interactions energy: -449.978 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.007 local terms energy: -154.846975 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -585.286836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414563 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.002 local terms energy: -151.763335 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -50.381 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.536059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951713 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.122 local terms energy: -145.623129 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -579.213803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603152 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.004 local terms energy: -155.741762 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -567.224267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.224267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550634 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.005 local terms energy: -144.126017 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -546.410317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.410317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475053 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.002 local terms energy: -144.884525 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -47.690 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -498.513965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.513965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015502 (E_RNA) where: Base-Base interactions energy: -370.889 where: short stacking energy: -133.561 Base-Backbone interact. energy: -0.424 local terms energy: -127.702852 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.485 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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -605.911052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.087486 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.002 local terms energy: -166.064000 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -594.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114056 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.001 local terms energy: -162.654823 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.244 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: 226 Temperature: 1.000000 Total energy: -596.018187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349884 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.002 local terms energy: -156.624242 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -598.152465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343698 (E_RNA) where: Base-Base interactions energy: -438.047 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.001 local terms energy: -160.296090 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.916 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: 226 Temperature: 1.100000 Total energy: -580.223837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501627 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.000 local terms energy: -160.712845 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -581.239816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526785 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.740 local terms energy: -157.333453 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -566.106977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262783 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -159.985 Base-Backbone interact. energy: 0.923 local terms energy: -148.661249 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -44.838 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -569.020441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662833 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.004 local terms energy: -150.738755 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -50.909 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -551.586609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.586609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963450 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.004 local terms energy: -131.893376 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -47.434 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -482.504799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.932969 (E_RNA) where: Base-Base interactions energy: -352.002 where: short stacking energy: -129.166 Base-Backbone interact. energy: 0.439 local terms energy: -134.370499 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -611.459817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.459817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.506400 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.015 local terms energy: -169.827117 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -599.293345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635250 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.004 local terms energy: -165.105860 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -590.391605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723424 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.001 local terms energy: -157.602164 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -596.929772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133239 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.001 local terms energy: -161.050656 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -586.976828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.976828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192338 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.701 local terms energy: -153.708798 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -574.225101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.352203 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.002 local terms energy: -148.553699 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.147319 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.595 local terms energy: -152.182609 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -558.850426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189491 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.034 local terms energy: -138.745020 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -560.592851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.757291 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.005 local terms energy: -134.915863 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.341 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -488.309743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.309743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.565781 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.044 local terms energy: -134.599134 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -604.674725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031686 (E_RNA) where: Base-Base interactions energy: -447.594 where: short stacking energy: -176.258 Base-Backbone interact. energy: -0.260 local terms energy: -157.177503 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.738 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -608.324781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391099 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.001 local terms energy: -171.518665 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -586.903750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.973298 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.018 local terms energy: -143.720129 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -595.292659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456103 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.167 local terms energy: -167.279049 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.155 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -592.897288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162470 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.007 local terms energy: -160.736087 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -583.987565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378390 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.003 local terms energy: -152.543499 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -570.909167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196706 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.405 local terms energy: -152.982059 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -50.486 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -560.096458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.096458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482802 (E_RNA) where: Base-Base interactions energy: -403.268 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.001 local terms energy: -157.214236 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.513 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -545.359731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762794 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.009 local terms energy: -133.703025 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -43.498 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -466.323765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.323765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.353781 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.580 local terms energy: -105.099062 where: bonds (distance) C4'-P energy: -4.687 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -611.605914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.605914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.093515 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.001 local terms energy: -167.224158 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.185321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484623 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.204 local terms energy: -168.248191 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -586.429465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.429465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.604488 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.001 local terms energy: -151.834995 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -588.229992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743901 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.002 local terms energy: -157.844129 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -51.318 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -592.565930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.565930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.686024 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.001 local terms energy: -154.568509 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.331 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -563.886863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.886863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.607618 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.011 local terms energy: -150.719965 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -573.801849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.801849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.161460 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.002 local terms energy: -155.348971 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -548.414510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.414510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010101 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.007 local terms energy: -154.746267 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -558.504734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.504734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647629 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.001 local terms energy: -142.981874 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -49.929 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -475.458181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.458181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016158 (E_RNA) where: Base-Base interactions energy: -365.521 where: short stacking energy: -133.782 Base-Backbone interact. energy: -0.604 local terms energy: -112.890710 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -36.158 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -607.091856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286025 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.012 local terms energy: -165.480136 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -599.694780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787346 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.001 local terms energy: -164.097078 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -588.083896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411229 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.176977 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.953 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -594.075559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575481 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.000 local terms energy: -173.689507 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -579.399769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602316 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.005 local terms energy: -152.034505 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -576.475681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959497 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.001 local terms energy: -155.782335 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -558.973530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578499 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.003 local terms energy: -150.096617 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -570.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756250 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.045 local terms energy: -149.912137 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -50.137 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -557.856013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416747 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.043 local terms energy: -146.052544 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -493.815372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.815372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.409574 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -135.987 Base-Backbone interact. energy: -1.692 local terms energy: -121.944438 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -33.463 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -612.212539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.212539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.266790 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -175.560 Base-Backbone interact. energy: -0.001 local terms energy: -168.428046 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -595.879198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138913 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.000 local terms energy: -157.927750 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -594.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039568 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.105 local terms energy: -158.636196 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -51.224 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -601.752452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.028657 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.003 local terms energy: -159.971837 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.363 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.795699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956462 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.002 local terms energy: -159.725155 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -586.633159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823062 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.002 local terms energy: -149.780836 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.230 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -554.236012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489018 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.001 local terms energy: -144.297638 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -47.377 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -562.416120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.416120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.822024 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.010 local terms energy: -149.046572 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -551.174821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444932 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.010 local terms energy: -149.466768 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -493.545732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.545732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.430761 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.707 local terms energy: -128.226882 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -608.940009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.940009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038316 (E_RNA) where: Base-Base interactions energy: -451.251 where: short stacking energy: -176.080 Base-Backbone interact. energy: -0.042 local terms energy: -157.745858 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -602.557950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820176 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.157 local terms energy: -157.056581 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.839 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: 232 Temperature: 1.000000 Total energy: -591.648099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.768657 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -166.287 Base-Backbone interact. energy: 0.974 local terms energy: -158.646564 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.690 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: 232 Temperature: 1.050000 Total energy: -583.508950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644730 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.008 local terms energy: -149.423672 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -581.883409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229283 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.003 local terms energy: -156.402294 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.887 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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -579.528430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.528430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967168 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.000 local terms energy: -163.060959 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -47.962 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: 232 Temperature: 1.200000 Total energy: -566.981864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454508 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.013 local terms energy: -156.040233 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -556.136192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.136192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.240515 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.080 local terms energy: -132.370539 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -46.499 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -499.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134563 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.053 local terms energy: -133.164253 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -546.041990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.041990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303369 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -153.981 Base-Backbone interact. energy: 0.333 local terms energy: -143.883584 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -609.049237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.318954 (E_RNA) where: Base-Base interactions energy: -445.992 where: short stacking energy: -175.586 Base-Backbone interact. energy: -0.158 local terms energy: -163.168502 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -604.896341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.896341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.146330 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.001 local terms energy: -162.177490 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -593.415190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.415190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.569875 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.001 local terms energy: -161.313809 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.207 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -580.231301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.231301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708415 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.002 local terms energy: -157.913634 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -581.525975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686175 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.001 local terms energy: -153.742627 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -571.557886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.557886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749191 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.041 local terms energy: -149.286975 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -583.380571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.737712 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -167.060 Base-Backbone interact. energy: 0.052 local terms energy: -154.422937 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -48.158 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: 233 Temperature: 1.250000 Total energy: -548.747586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198789 (E_RNA) where: Base-Base interactions energy: -415.695 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.001 local terms energy: -133.502832 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -501.615143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.615143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.221131 (E_RNA) where: Base-Base interactions energy: -368.189 where: short stacking energy: -133.179 Base-Backbone interact. energy: 0.388 local terms energy: -136.420395 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -543.846858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.619046 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.009 local terms energy: -131.133267 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -46.456 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -614.822607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.822607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.180094 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.006 local terms energy: -174.472712 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.272827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.272827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.345953 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -175.270 Base-Backbone interact. energy: -0.003 local terms energy: -161.039184 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.336 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -586.850322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014801 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.280 local terms energy: -162.015771 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.188 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -589.204206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.204206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819576 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.281 local terms energy: -161.150913 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -589.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328879 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.042 local terms energy: -157.708461 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -577.570356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877903 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.015 local terms energy: -149.724536 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -583.068504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391598 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.290 local terms energy: -153.200222 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -561.745139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198942 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.001 local terms energy: -143.742051 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -48.281 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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -570.900804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190537 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.006 local terms energy: -157.484558 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -48.959 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -488.219367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.219367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.222818 (E_RNA) where: Base-Base interactions energy: -368.857 where: short stacking energy: -132.300 Base-Backbone interact. energy: 2.975 local terms energy: -128.340115 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.399555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.399555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493619 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -176.241 Base-Backbone interact. energy: -0.000 local terms energy: -163.346084 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -607.918219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177365 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -174.605 Base-Backbone interact. energy: -0.002 local terms energy: -165.322007 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -51.575 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.328629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.624405 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.043 local terms energy: -158.446000 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -595.150121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788060 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.009 local terms energy: -161.551231 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -590.777074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121857 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.042 local terms energy: -151.811157 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -586.661219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.661219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950233 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.002 local terms energy: -154.144959 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -569.804424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098749 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.000 local terms energy: -155.501038 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -566.029171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.563817 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.005 local terms energy: -150.560483 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -545.656283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.818603 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.009 local terms energy: -129.683348 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -497.594204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.594204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.683702 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.286 local terms energy: -139.784559 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -613.278177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.278177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.492593 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.000 local terms energy: -170.848737 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -610.424985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.424985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.793667 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.001 local terms energy: -171.035063 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -596.197042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468266 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.003 local terms energy: -157.942072 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -591.418991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779061 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.004 local terms energy: -158.512515 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -584.719174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.983027 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.002 local terms energy: -152.607963 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -586.023094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284835 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -144.736756 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -566.408701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.408701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828802 (E_RNA) where: Base-Base interactions energy: -413.020 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.002 local terms energy: -153.807706 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -568.333385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609636 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.021 local terms energy: -138.855964 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -538.536803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.536803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.216039 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.005 local terms energy: -129.885093 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -472.569976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.569976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.037949 (E_RNA) where: Base-Base interactions energy: -357.354 where: short stacking energy: -128.359 Base-Backbone interact. energy: -0.439 local terms energy: -118.244949 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -37.806 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -613.723009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.723009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.070170 (E_RNA) where: Base-Base interactions energy: -456.006 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.001 local terms energy: -158.063249 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.328548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737780 (E_RNA) where: Base-Base interactions energy: -444.281 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.018 local terms energy: -155.438466 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -592.882989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.882989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049763 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.001 local terms energy: -158.215201 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -585.857582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.981271 (E_RNA) where: Base-Base interactions energy: -441.143 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.002 local terms energy: -144.987136 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -585.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410807 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.042 local terms energy: -160.519010 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.426 (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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -580.643545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009101 (E_RNA) where: Base-Base interactions energy: -418.732 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.292 local terms energy: -161.984220 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -573.580783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015497 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.007 local terms energy: -146.591444 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -549.062517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479074 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.005 local terms energy: -130.772293 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -554.143578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200951 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.005 local terms energy: -122.936038 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.160 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -478.335311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.278089 (E_RNA) where: Base-Base interactions energy: -339.748 where: short stacking energy: -128.686 Base-Backbone interact. energy: 0.786 local terms energy: -142.316306 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.694488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.694488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.729292 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.321944 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -604.576016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.576016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914346 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.587 local terms energy: -166.733991 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.816 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -600.787043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000620 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.007 local terms energy: -162.535705 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.921 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -573.549228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045910 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.004 local terms energy: -151.213237 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -598.023408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278730 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.042 local terms energy: -169.588621 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.485 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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -565.403473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709256 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.241 local terms energy: -156.415906 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -47.423 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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -576.035832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475115 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -146.472339 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -558.526190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.526190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863792 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.049 local terms energy: -141.624062 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -558.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360427 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.002 local terms energy: -135.697147 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -470.009073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.009073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.316896 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -130.877 Base-Backbone interact. energy: 0.251 local terms energy: -116.947694 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -618.243443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.243443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.455100 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.001 local terms energy: -172.509972 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.127898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432962 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.001 local terms energy: -163.573762 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -589.690211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909807 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.001 local terms energy: -156.544275 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -588.548703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937940 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.238 local terms energy: -160.147658 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -577.993440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.130064 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.001 local terms energy: -147.993907 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.128 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: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -575.374293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.374293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507509 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.002 local terms energy: -151.359256 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.864 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -569.516709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232142 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -150.159511 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -575.044808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.044808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.302989 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.005 local terms energy: -144.597506 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -549.823716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.200690 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.008 local terms energy: -134.876196 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -474.202660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.202660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.399635 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -124.485 Base-Backbone interact. energy: 5.025 local terms energy: -125.862317 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 6.197 (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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -613.284863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.284863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.518429 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.004 local terms energy: -169.685026 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -53.021 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -604.687539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.687539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213079 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.041 local terms energy: -166.901187 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.439 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -596.630484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010111 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.000 local terms energy: -164.480153 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.380 (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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -587.349400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.694032 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.001 local terms energy: -155.078475 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -577.672287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.954947 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.185 local terms energy: -142.345020 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -576.621442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564851 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.003 local terms energy: -154.260740 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -571.960063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316627 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.010 local terms energy: -142.690868 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -572.137129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527619 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.005 local terms energy: -151.119940 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -547.613500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.842448 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.573 local terms energy: -141.667343 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -47.115 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -462.776515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.776515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.694816 (E_RNA) where: Base-Base interactions energy: -348.178 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.743 local terms energy: -114.773796 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -35.411 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -614.108917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.230945 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.047 local terms energy: -174.133524 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -50.781 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: 241 Temperature: 0.950000 Total energy: -606.298260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.298260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.467987 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.088 local terms energy: -167.007929 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.574851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671407 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.280 local terms energy: -167.370246 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -587.871143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107244 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.239 local terms energy: -155.305899 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -579.910044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.910044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.296214 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.001 local terms energy: -153.755824 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.491 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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -582.230202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391037 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.004 local terms energy: -149.546050 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -578.903405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227583 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.034 local terms energy: -154.867009 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -571.578172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874668 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.156 local terms energy: -142.719994 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -551.853536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376093 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.001 local terms energy: -137.832197 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.589 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -439.371848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.371848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.216709 (E_RNA) where: Base-Base interactions energy: -339.144 where: short stacking energy: -117.710 Base-Backbone interact. energy: 0.963 local terms energy: -104.035804 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -608.952118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.354441 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.000 local terms energy: -160.500569 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.192576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.192576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.671728 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.010 local terms energy: -167.210811 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -596.721441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857164 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -175.469 Base-Backbone interact. energy: -0.002 local terms energy: -155.425204 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -583.819029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143019 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.001 local terms energy: -157.748998 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.324 (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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -570.325769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.325769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660715 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.172 local terms energy: -146.452190 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -578.879572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440986 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.395272 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -580.083202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.164342 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.003 local terms energy: -154.521592 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.723 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: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -570.116044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.488139 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.008 local terms energy: -148.589753 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -47.432 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -564.678478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600536 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.019 local terms energy: -142.326149 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -454.807065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.807065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.783806 (E_RNA) where: Base-Base interactions energy: -336.916 where: short stacking energy: -130.209 Base-Backbone interact. energy: -0.391 local terms energy: -122.476492 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -614.037316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.194339 (E_RNA) where: Base-Base interactions energy: -448.615 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.002 local terms energy: -165.578275 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -53.138 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.860606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.006062 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.004 local terms energy: -166.303226 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.079 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -602.304893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436372 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.168 local terms energy: -166.925896 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -51.744 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.418799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606907 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.017 local terms energy: -159.518052 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -49.139 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -571.515711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729662 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.178 local terms energy: -150.672436 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -583.497001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088860 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.002 local terms energy: -148.575842 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -564.780634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.780634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.171219 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.251 local terms energy: -145.198563 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.586 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -560.221465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.221465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431222 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.000 local terms energy: -143.443408 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -49.776 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -570.434269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.434269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109726 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.002 local terms energy: -144.258431 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -436.355166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.355166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.811063 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -119.311 Base-Backbone interact. energy: 0.160 local terms energy: -109.789138 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 4.456 (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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -617.617489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.617489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.792756 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.003 local terms energy: -172.594757 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -606.798351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.798351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.914192 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.002 local terms energy: -166.702587 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -597.436400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876599 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.005 local terms energy: -165.262644 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -591.831223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073286 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.041 local terms energy: -159.546909 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.312 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -599.799784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.904784 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.012 local terms energy: -167.597798 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -52.585 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -569.998913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166619 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -158.589 Base-Backbone interact. energy: 0.838 local terms energy: -147.403196 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -573.782560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.268325 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.304 local terms energy: -150.585812 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -558.844238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.844238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571263 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.042 local terms energy: -143.090343 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -562.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.779858 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.003 local terms energy: -148.627970 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.531 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -473.242614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.241063 (E_RNA) where: Base-Base interactions energy: -352.398 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.374 local terms energy: -125.469247 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.455813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.455813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.992686 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -171.126 Base-Backbone interact. energy: 0.102 local terms energy: -169.685724 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.239456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.239456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407630 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.000 local terms energy: -159.626010 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -595.405130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675030 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.003 local terms energy: -164.739636 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -584.259779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.259779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401306 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -149.830446 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.743 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: 245 Temperature: 1.100000 Total energy: -576.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.036185 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.208 local terms energy: -152.882624 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.834 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -569.341983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.341983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.502360 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.257 local terms energy: -141.423694 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -574.704646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957112 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.001 local terms energy: -146.661771 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -561.685651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081716 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.009 local terms energy: -142.468230 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.274 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -556.754509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005144 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.015 local terms energy: -138.482731 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -498.373756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.373756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665920 (E_RNA) where: Base-Base interactions energy: -374.941 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.059 local terms energy: -126.665783 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -604.399759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.399759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576472 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.041 local terms energy: -161.849716 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -597.978396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064236 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.009 local terms energy: -155.698479 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.945 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: 246 Temperature: 1.000000 Total energy: -598.384789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562471 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.232077 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -598.698021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908524 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.041 local terms energy: -164.645702 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.775 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -571.370335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.649833 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.005 local terms energy: -150.982132 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.279 (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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -587.368001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595387 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.007 local terms energy: -152.061675 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.796 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -572.350230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830663 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.218 local terms energy: -152.456495 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -564.692874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257915 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -152.700373 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -557.151287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391160 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.002 local terms energy: -146.563426 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -484.649125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.649125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.981048 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -135.179 Base-Backbone interact. energy: -0.119 local terms energy: -125.459606 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -608.186770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.382277 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.016 local terms energy: -162.590263 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -604.765741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.765741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011301 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -160.572820 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.226 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: 247 Temperature: 1.000000 Total energy: -585.849226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030927 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.207213 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -47.089 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -606.301636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.301636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.679911 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.002 local terms energy: -166.150186 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -570.490301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573276 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.002 local terms energy: -147.584920 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -46.516 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: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -585.317940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734374 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.001 local terms energy: -156.031783 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -575.273591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519996 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.011 local terms energy: -145.116894 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -559.691159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918209 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.008 local terms energy: -137.859028 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -569.069194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310004 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.001 local terms energy: -143.311174 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -502.926667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.926667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.348562 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.494 local terms energy: -127.212645 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -37.587 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: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -619.855349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.855349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.931106 (E_RNA) where: Base-Base interactions energy: -450.601 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.000 local terms energy: -169.329192 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -603.981148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.981148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496303 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.002 local terms energy: -169.547828 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.777 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -604.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286915 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.002 local terms energy: -170.211860 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -599.090183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238409 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.006 local terms energy: -163.170088 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -587.518934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875359 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.122 local terms energy: -154.716153 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -49.295 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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -579.190682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.190682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815581 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.015 local terms energy: -163.765626 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.775 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -566.271204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.609723 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.245 local terms energy: -150.163985 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -565.078182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.506846 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.001 local terms energy: -148.764311 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -554.422978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.683778 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.000 local terms energy: -140.088893 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -510.299495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.299495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.769065 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -144.845 Base-Backbone interact. energy: 5.075 local terms energy: -118.068675 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -41.619 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: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -611.884270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.194659 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.003 local terms energy: -169.911450 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -605.283666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482210 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.001 local terms energy: -164.319878 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -591.011303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137524 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.009 local terms energy: -150.916331 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -589.393693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.393693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521955 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.156 local terms energy: -150.878930 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.013924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761412 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.002 local terms energy: -156.447316 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -575.426052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.491287 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.006 local terms energy: -141.722827 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -564.200506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943833 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.034 local terms energy: -152.874754 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -558.362609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744905 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.001 local terms energy: -146.943308 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -552.864485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.864485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.163352 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.006 local terms energy: -149.198353 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -514.202855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.202855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.989873 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -147.256 Base-Backbone interact. energy: 1.472 local terms energy: -136.532457 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.137812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.137812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184316 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.001 local terms energy: -165.356399 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -615.739356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.739356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.841824 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.000 local terms energy: -171.930496 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.245 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.361337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.361337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.817987 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.012 local terms energy: -172.378787 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.120 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.477469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642997 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.004 local terms energy: -155.136283 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -572.305058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692203 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.002 local terms energy: -148.299519 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.483 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -569.714324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055314 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.006 local terms energy: -150.046184 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -566.056472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.237535 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.043 local terms energy: -148.278363 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -563.504285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780676 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.630 local terms energy: -140.981054 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -563.410315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.410315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.775101 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.042 local terms energy: -148.356528 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -494.606928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.606928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.198482 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -140.362 Base-Backbone interact. energy: 1.866 local terms energy: -122.711638 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.187482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.246466 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.002 local terms energy: -162.490989 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -603.169257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394219 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.002 local terms energy: -169.259486 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -600.607018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687718 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.002 local terms energy: -160.478421 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.049 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -579.904515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133066 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.001 local terms energy: -143.519409 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.668137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.735435 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.001 local terms energy: -154.926392 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.786 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -590.650543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812299 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.002 local terms energy: -161.127972 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -565.964406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308351 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -136.400176 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -566.983953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412628 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.702472 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -560.778376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375494 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -141.768718 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.698 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -499.125832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.166937 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.567 local terms energy: -131.194651 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -603.396485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.396485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504364 (E_RNA) where: Base-Base interactions energy: -446.856 where: short stacking energy: -177.315 Base-Backbone interact. energy: -0.257 local terms energy: -156.391123 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.975 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: 252 Temperature: 0.950000 Total energy: -604.258944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.258944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436225 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.002 local terms energy: -157.683171 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -47.795 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -588.038745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.038745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.097878 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.001 local terms energy: -148.514943 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -594.517948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.517948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750887 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.000 local terms energy: -162.185398 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -594.013397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305666 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.000 local terms energy: -168.568969 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -579.672418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.672418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062292 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.001 local terms energy: -159.888040 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.838 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.648083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919553 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.000 local terms energy: -147.568389 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -561.118131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606141 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.404 local terms energy: -155.457472 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -566.335307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.335307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.495428 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.002 local terms energy: -156.977741 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -51.500 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -493.587764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.587764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241328 (E_RNA) where: Base-Base interactions energy: -369.532 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.510 local terms energy: -124.199879 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -40.259 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.745425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.890922 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -175.449 Base-Backbone interact. energy: -0.001 local terms energy: -161.039953 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -588.622952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895117 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.007 local terms energy: -160.280254 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -600.716367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.169294 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.041 local terms energy: -160.427560 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.944 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -593.808378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531181 (E_RNA) where: Base-Base interactions energy: -443.340 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.010 local terms energy: -152.648782 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -582.438758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.438758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781215 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.000 local terms energy: -148.219339 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -584.746491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838703 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.043 local terms energy: -152.953743 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.492 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -567.953979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065398 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.001 local terms energy: -141.275913 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -579.912731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465936 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.157 local terms energy: -156.437529 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.575 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -561.878196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193697 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.042 local terms energy: -144.415690 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.415 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -495.036964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.036964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.697075 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.962 local terms energy: -123.252918 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -622.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.454501 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.001 local terms energy: -176.307070 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -592.397457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.397457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523121 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.003 local terms energy: -158.640632 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -600.460380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.460380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580567 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.001 local terms energy: -157.625895 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -592.505235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.505235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735208 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.001 local terms energy: -153.326547 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -46.609 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -586.860406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.860406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248129 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.006 local terms energy: -157.024260 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.830 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -581.490493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901964 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.002 local terms energy: -159.107283 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.411 (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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -574.873638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158968 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.001 local terms energy: -156.340214 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -559.735008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.735008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180092 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.001 local terms energy: -142.599044 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -554.301109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.301109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770481 (E_RNA) where: Base-Base interactions energy: -400.425 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.124 local terms energy: -154.221620 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.256 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -481.883963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.444607 (E_RNA) where: Base-Base interactions energy: -357.640 where: short stacking energy: -130.728 Base-Backbone interact. energy: 2.119 local terms energy: -127.923175 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.725561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913362 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.001 local terms energy: -170.189395 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -50.986 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.524129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.524129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.658276 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.001 local terms energy: -160.411607 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -603.069689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.495643 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.006 local terms energy: -158.263364 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.439 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -587.896095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.152351 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.002 local terms energy: -145.195970 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -48.676 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -584.263917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.701058 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.341 local terms energy: -151.879751 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -577.037021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445492 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.003 local terms energy: -152.403867 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -47.420 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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -570.366445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.366445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571959 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -167.011 Base-Backbone interact. energy: 0.130 local terms energy: -150.633018 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -563.772943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.772943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082209 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -144.102105 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -551.471852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947836 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.005 local terms energy: -143.340339 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.360 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -485.280580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.280580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.434512 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -134.197 Base-Backbone interact. energy: 0.759 local terms energy: -112.428581 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -604.881658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.027514 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.004 local terms energy: -164.048403 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.187747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805369 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.005 local terms energy: -163.678433 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.997 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -608.028839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542886 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.123 local terms energy: -167.282793 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -595.030790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508583 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.002 local terms energy: -165.093015 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -583.080696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.080696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329203 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.000 local terms energy: -152.841254 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -572.587611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.974138 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.221 local terms energy: -153.228184 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -574.147530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362408 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.005 local terms energy: -136.660183 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -561.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009255 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.577 local terms energy: -136.834518 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.407 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -547.248904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.670421 (E_RNA) where: Base-Base interactions energy: -403.179 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.002 local terms energy: -144.489089 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.522 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -493.682826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.682826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.901187 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -124.973 Base-Backbone interact. energy: 1.329 local terms energy: -133.435111 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -606.331823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.962722 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.010 local terms energy: -170.144668 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.136 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -606.011401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196688 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.001 local terms energy: -168.346578 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.761 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: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.615007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.615007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974313 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -160.402277 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -604.187646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.187646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396047 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.001 local terms energy: -169.199820 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -581.974218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.974218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354241 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.009 local terms energy: -148.927072 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -571.723689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855467 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.006 local terms energy: -142.483609 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.132 (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: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -569.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706544 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.001 local terms energy: -154.986823 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.411 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: 257 Temperature: 1.250000 Total energy: -549.542630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.439509 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.380 local terms energy: -135.826009 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -553.826094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.826094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.276515 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.042 local terms energy: -136.519726 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.484 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -493.567189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.567189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.906927 (E_RNA) where: Base-Base interactions energy: -375.488 where: short stacking energy: -140.464 Base-Backbone interact. energy: 4.105 local terms energy: -124.523981 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 2.340 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -609.549260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.549260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607370 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.003 local terms energy: -168.081925 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -610.050857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.050857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.357657 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.257 local terms energy: -166.557394 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -599.441100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567264 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.000 local terms energy: -159.670082 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -588.466071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723218 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.002 local terms energy: -155.589324 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -584.222682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.222682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387297 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.007 local terms energy: -156.368888 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -582.940228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330500 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.001 local terms energy: -159.238709 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.390 (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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -569.955906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107613 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.004 local terms energy: -147.967067 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.499 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -564.150982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449003 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.003 local terms energy: -142.604945 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -551.297191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.297191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647656 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.022 local terms energy: -141.463118 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -501.085966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.085966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634808 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -136.250 Base-Backbone interact. energy: 0.029 local terms energy: -128.895369 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.803548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.265210 (E_RNA) where: Base-Base interactions energy: -447.840 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.424931 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -602.921854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106495 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.003 local terms energy: -162.108728 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -52.648 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: 259 Temperature: 1.000000 Total energy: -594.714285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196372 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.289 local terms energy: -154.423257 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.302 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -594.404921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920202 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.015 local terms energy: -160.984307 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -581.267778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.267778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564146 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.002 local terms energy: -157.180869 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -580.607126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952446 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.363 local terms energy: -148.321885 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -579.630420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931000 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.003 local terms energy: -154.926983 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -556.882749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.882749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245860 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.124 local terms energy: -148.986959 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.363 (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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -547.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127820 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.036 local terms energy: -138.389740 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.595 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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -470.017353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.552710 (E_RNA) where: Base-Base interactions energy: -357.425 where: short stacking energy: -138.124 Base-Backbone interact. energy: 4.208 local terms energy: -119.335721 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.549682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.713820 (E_RNA) where: Base-Base interactions energy: -445.454 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.003 local terms energy: -160.257507 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.495 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -608.880870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989893 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.001 local terms energy: -164.665520 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.709 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: 260 Temperature: 1.000000 Total energy: -598.376393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.376393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831955 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.122 local terms energy: -160.648383 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.064 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -588.733441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399103 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.003 local terms energy: -162.654379 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.321 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -583.156819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.156819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445050 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.002 local terms energy: -159.318136 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -50.703 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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -579.322151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425185 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.004 local terms energy: -153.683495 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -571.139905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377639 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.001 local terms energy: -145.458916 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -579.485239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.868074 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -162.818 Base-Backbone interact. energy: 0.040 local terms energy: -158.801057 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -546.255765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.255765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.662343 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.007 local terms energy: -139.108212 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -45.953 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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -470.044082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.535638 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -133.862 Base-Backbone interact. energy: 0.694 local terms energy: -121.706672 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -609.920670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.333162 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.004 local terms energy: -167.588611 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -600.876137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.876137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012369 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -158.823481 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.743 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -595.988149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038303 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.002 local terms energy: -158.692255 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -595.453291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589806 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.002 local terms energy: -160.360065 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -576.229917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519199 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.001 local terms energy: -152.079890 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -575.718776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.718776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.974974 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.009 local terms energy: -154.616178 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -559.901369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.175084 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.001 local terms energy: -142.636655 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -589.301940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.301940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038818 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.205704 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -548.618891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.618891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.836246 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.008 local terms energy: -139.383489 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -45.318 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -471.708297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.708297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590072 (E_RNA) where: Base-Base interactions energy: -352.648 where: short stacking energy: -129.036 Base-Backbone interact. energy: 6.055 local terms energy: -127.754070 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -621.947302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.947302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.138124 (E_RNA) where: Base-Base interactions energy: -451.688 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.000 local terms energy: -170.449948 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -50.824 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -605.105856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233357 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -166.864873 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -607.568449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.832520 (E_RNA) where: Base-Base interactions energy: -440.216 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.000 local terms energy: -167.616485 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -586.765855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916364 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.002 local terms energy: -152.287920 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.792 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.341951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673430 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.012 local terms energy: -151.336201 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.794041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121235 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.004 local terms energy: -148.746266 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.676 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -560.268151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455313 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.001 local terms energy: -136.130059 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -562.364375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974647 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.006 local terms energy: -146.767318 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.731 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -547.115107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795165 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.007 local terms energy: -134.963486 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.402 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -485.884147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.884147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.788453 (E_RNA) where: Base-Base interactions energy: -367.369 where: short stacking energy: -134.603 Base-Backbone interact. energy: 1.986 local terms energy: -122.404629 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 1.904 (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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -611.765365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.765365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.074185 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.004 local terms energy: -172.780834 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -602.239345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305616 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.189737 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -586.803087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.803087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038531 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.004 local terms energy: -157.961920 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.751 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -587.155667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473063 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.001 local terms energy: -151.757232 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.503 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -582.344829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598093 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.001 local terms energy: -156.319831 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -577.348860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583851 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.001 local terms energy: -145.584193 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -562.598824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139453 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.001 local terms energy: -149.457340 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -50.708 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -551.811054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590316 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.006 local terms energy: -136.861954 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -551.076394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.427788 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.006 local terms energy: -139.618127 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -476.858899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.858899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.540516 (E_RNA) where: Base-Base interactions energy: -359.384 where: short stacking energy: -143.212 Base-Backbone interact. energy: 5.714 local terms energy: -124.870452 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -608.284503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392450 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.007 local terms energy: -162.032387 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.713468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.713468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069126 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.013 local terms energy: -164.952782 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -600.628923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751160 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.051 local terms energy: -156.485291 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -589.786241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839781 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.001 local terms energy: -154.309487 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -586.938511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099873 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.047 local terms energy: -157.869093 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -568.645872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.645872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913683 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.002 local terms energy: -139.498343 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -571.388804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783227 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.003 local terms energy: -148.397298 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -45.234 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -558.357739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800341 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.013 local terms energy: -156.709823 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -48.934 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: 264 Temperature: 1.300000 Total energy: -498.809561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.809561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.119653 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.110 local terms energy: -131.962643 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -552.129851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405265 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.007 local terms energy: -138.638849 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -607.910545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007525 (E_RNA) where: Base-Base interactions energy: -442.947 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.005 local terms energy: -165.055593 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.458 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.309079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.309079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619454 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -165.184339 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.550 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -603.513462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.837518 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.000 local terms energy: -165.739644 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -591.190258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.190258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562824 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.006 local terms energy: -156.484504 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -591.854056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.854056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.201308 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.000 local terms energy: -153.408886 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -585.683769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854209 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.129 local terms energy: -157.178485 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -572.849837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.849837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243609 (E_RNA) where: Base-Base interactions energy: -420.031 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.004 local terms energy: -154.630404 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -566.728610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.728610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045607 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.020 local terms energy: -143.006309 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -49.992 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -478.615036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.615036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.033185 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -126.236 Base-Backbone interact. energy: 2.944 local terms energy: -130.481610 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -558.560020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.560020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766199 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.003 local terms energy: -149.204817 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -619.498270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.498270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.786716 (E_RNA) where: Base-Base interactions energy: -451.287 where: short stacking energy: -175.051 Base-Backbone interact. energy: -0.001 local terms energy: -168.499167 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -50.714 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -602.650585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960796 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.212 local terms energy: -164.491603 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.371 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -610.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.560997 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.122 local terms energy: -169.167858 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -594.068605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.068605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445894 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.289 local terms energy: -160.946890 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -578.561433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865439 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.591 local terms energy: -145.991152 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -569.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.904593 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.019 local terms energy: -152.538348 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.680 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -571.776933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054668 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.041 local terms energy: -149.649503 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -554.184201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875283 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.001 local terms energy: -135.739436 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -557.947523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393128 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.257 local terms energy: -144.071711 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -486.933533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.933533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.800697 (E_RNA) where: Base-Base interactions energy: -363.459 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.077 local terms energy: -126.265019 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -608.320257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.320257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378442 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.171922 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.934784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087550 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.004 local terms energy: -165.895482 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -599.327765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.327765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504950 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.280 local terms energy: -159.040238 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -51.012 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -586.879531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288052 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.002 local terms energy: -149.702820 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -51.223 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -586.224567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387211 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.001 local terms energy: -152.906885 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -49.747 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: 267 Temperature: 1.150000 Total energy: -571.156054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684632 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.003 local terms energy: -141.717576 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -570.286642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527032 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.518 local terms energy: -148.515836 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -575.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.845909 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.001 local terms energy: -154.655837 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -531.722500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321481 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.007 local terms energy: -125.603239 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.111 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -500.372519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.372519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455742 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -136.992 Base-Backbone interact. energy: 0.791 local terms energy: -131.774937 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -602.654929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.839740 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.005 local terms energy: -169.848570 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -596.431925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528690 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -156.935492 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.163 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -589.946798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.061180 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.001 local terms energy: -154.947827 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.679 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: 268 Temperature: 1.050000 Total energy: -587.661454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257277 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.293 local terms energy: -149.082080 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -593.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578259 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.002 local terms energy: -159.022515 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.112 (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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -589.198207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444256 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -163.864436 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -576.381112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989152 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.001 local terms energy: -147.968549 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.608 (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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -545.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160092 (E_RNA) where: Base-Base interactions energy: -402.654 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.004 local terms energy: -143.501999 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -549.889292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.889292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453815 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.128 local terms energy: -135.425465 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -482.306740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.306740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674672 (E_RNA) where: Base-Base interactions energy: -342.308 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.017 local terms energy: -142.349845 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.368 (S_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: 269 Temperature: 0.900000 Total energy: -611.470968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.470968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.567082 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.123 local terms energy: -165.684859 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.843308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053520 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.002 local terms energy: -164.760428 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -590.270619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555513 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.188 local terms energy: -153.567660 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -591.790796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394672 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.002 local terms energy: -160.372212 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.972031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.972031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522831 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.004 local terms energy: -145.730444 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.385 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -578.380826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201951 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -159.265 Base-Backbone interact. energy: 1.152 local terms energy: -160.336282 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -574.138267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420448 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.001 local terms energy: -140.374383 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -573.496695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869029 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.002 local terms energy: -141.159023 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -542.743327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.743327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.319573 (E_RNA) where: Base-Base interactions energy: -399.345 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.003 local terms energy: -143.970939 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -45.389 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -486.875616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.875616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.275045 (E_RNA) where: Base-Base interactions energy: -356.281 where: short stacking energy: -129.853 Base-Backbone interact. energy: 1.264 local terms energy: -133.257950 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -616.038358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.038358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.232757 (E_RNA) where: Base-Base interactions energy: -448.390 where: short stacking energy: -177.513 Base-Backbone interact. energy: -0.001 local terms energy: -167.841945 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -597.426681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139130 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.008 local terms energy: -159.788625 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.792 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -603.522421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.695797 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.001 local terms energy: -165.558262 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -587.827832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065179 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.042 local terms energy: -157.618121 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -49.734 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -591.367024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.614643 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.002 local terms energy: -166.456164 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -594.596823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871398 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.004 local terms energy: -161.584493 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.000 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: 270 Temperature: 1.200000 Total energy: -573.937184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439993 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.002 local terms energy: -150.715184 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -46.394 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -555.190842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936101 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.007 local terms energy: -137.905923 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -47.471 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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -492.242567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.242567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.301719 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.454 local terms energy: -120.734227 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -35.262 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -521.733270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.733270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.322484 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -144.983 Base-Backbone interact. energy: -0.007 local terms energy: -125.994424 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.816638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.816638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.110021 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.046 local terms energy: -163.428719 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -604.988032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080466 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -175.989 Base-Backbone interact. energy: -0.001 local terms energy: -160.110234 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -597.638299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741136 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.263 local terms energy: -161.028450 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -597.994697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.994697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.317095 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.001 local terms energy: -159.523507 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -591.895948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119777 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.293 local terms energy: -157.006624 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -50.838 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.516447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014436 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.042 local terms energy: -148.120752 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -577.550407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.960294 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.001 local terms energy: -148.931115 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -45.837 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -568.080158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.173572 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.002 local terms energy: -148.184075 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.241 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -492.560737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.560737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.199481 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -133.725 Base-Backbone interact. energy: 0.536 local terms energy: -131.244572 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.639 (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: 271 Temperature: 1.350000 Total energy: -550.429269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688825 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.001 local terms energy: -139.198896 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.655 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -608.914010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.914010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248245 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.240 local terms energy: -166.276108 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -605.960242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047316 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -175.746 Base-Backbone interact. energy: -0.001 local terms energy: -157.755091 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -595.520626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.520626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736565 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.005 local terms energy: -164.260410 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.786 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -597.596906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.596906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.928024 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.239 local terms energy: -162.469492 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -50.616 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -592.606567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675529 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.010 local terms energy: -154.422330 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.277 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.793536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.039938 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.043 local terms energy: -149.713661 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -581.362075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717290 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.000 local terms energy: -157.405010 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.527 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: 272 Temperature: 1.250000 Total energy: -552.145877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.145877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.491669 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.012 local terms energy: -139.708245 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.141 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -542.732373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.732373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.664782 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.129 local terms energy: -136.532452 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -476.290247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.290247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.088641 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -136.754 Base-Backbone interact. energy: 6.846 local terms energy: -108.795951 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -33.610 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -608.922738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.922738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360864 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.001 local terms energy: -166.028052 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -606.517577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.617243 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.002 local terms energy: -166.634644 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -48.272 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: 273 Temperature: 1.000000 Total energy: -600.360077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790237 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.002 local terms energy: -162.015771 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -50.534 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.810696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050280 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.009 local terms energy: -159.221125 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -51.442 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -589.033330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109327 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.002 local terms energy: -160.256862 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -583.877425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113253 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.001 local terms energy: -153.577512 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -51.053 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -560.743206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.743206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.236241 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.002 local terms energy: -149.271679 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -552.722909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134550 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.240 local terms energy: -141.376902 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -44.838 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -560.249418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.249418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679685 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.003 local terms energy: -141.319489 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -484.614454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.614454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.474311 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -144.305 Base-Backbone interact. energy: 3.087 local terms energy: -108.309493 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -9.164 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -609.180701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.180701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.294863 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.000 local terms energy: -169.581676 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -612.146668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.146668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.342960 (E_RNA) where: Base-Base interactions energy: -447.273 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.004 local terms energy: -165.066090 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -53.030 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: 274 Temperature: 1.000000 Total energy: -600.294475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.743539 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.412 local terms energy: -167.682053 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -589.048490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171007 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.005 local terms energy: -155.122015 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -51.793 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: 274 Temperature: 1.100000 Total energy: -587.646451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844127 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.116196 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.175377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.175377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875100 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.043 local terms energy: -151.902427 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -50.772 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -576.804903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.804903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256121 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.002 local terms energy: -148.225115 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -557.343069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.655391 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.002 local terms energy: -146.029032 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -557.033474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.033474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412956 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.087 local terms energy: -145.731983 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -471.531093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.531093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.908984 (E_RNA) where: Base-Base interactions energy: -351.199 where: short stacking energy: -133.584 Base-Backbone interact. energy: -1.136 local terms energy: -126.601168 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -610.859107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.106617 (E_RNA) where: Base-Base interactions energy: -447.614 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.211 local terms energy: -163.281680 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.165 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.092075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.092075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322894 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.002 local terms energy: -167.206220 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -599.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441829 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.578 local terms energy: -163.163438 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -595.559412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915253 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.046 local terms energy: -159.390491 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.236296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673741 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.001 local terms energy: -156.455490 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -584.350174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424905 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.025 local terms energy: -147.166613 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -574.854584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.221723 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.001 local terms energy: -151.190256 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -560.535348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.535348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927804 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.024 local terms energy: -147.445203 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -47.309 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -563.133997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.337179 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.002 local terms energy: -149.531998 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -509.383150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.383150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.430336 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.017 local terms energy: -138.314720 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.047 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -611.297873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.297873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641044 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.003 local terms energy: -168.614987 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -52.297 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: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -612.386344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.386344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.495751 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.001 local terms energy: -177.530495 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -51.702 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.138991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.567669 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.006 local terms energy: -156.791533 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -589.377743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665852 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.021 local terms energy: -163.002557 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -595.709120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.858094 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.001 local terms energy: -156.571555 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -570.375892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625421 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.003 local terms energy: -146.083342 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -567.476488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.476488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618089 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.007 local terms energy: -147.064539 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -569.410658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.410658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693614 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.293 local terms energy: -147.059893 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -556.311773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.311773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.615383 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.003 local terms energy: -134.454564 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -496.105304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.105304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.353488 (E_RNA) where: Base-Base interactions energy: -368.148 where: short stacking energy: -138.247 Base-Backbone interact. energy: 0.218 local terms energy: -129.423376 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.432464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556810 (E_RNA) where: Base-Base interactions energy: -451.518 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.002 local terms energy: -155.037643 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -609.163607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.363749 (E_RNA) where: Base-Base interactions energy: -441.708 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.004 local terms energy: -167.651742 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.144 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -599.028840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376300 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.000 local terms energy: -165.796559 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -590.156869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439004 (E_RNA) where: Base-Base interactions energy: -441.186 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -149.252129 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -588.258900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.375787 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.004 local terms energy: -149.149477 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -562.566448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906471 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.005 local terms energy: -142.286593 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -47.506 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -560.611449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839719 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.006 local terms energy: -146.272839 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -50.548 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -563.420995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427801 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.075 local terms energy: -145.033852 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -546.088101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.088101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.607236 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.325 local terms energy: -131.158182 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -494.847630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.847630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.418924 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -128.026 Base-Backbone interact. energy: 0.344 local terms energy: -135.142884 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.424131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.424131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738476 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.158 local terms energy: -171.565436 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -606.743628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.743628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.031462 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.042 local terms energy: -162.196319 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -589.100870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577813 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.405 local terms energy: -146.028894 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -587.234968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317691 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.001 local terms energy: -148.889286 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -595.099625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.404657 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.321 local terms energy: -154.402434 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -51.438 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: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -573.158988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.507498 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.002 local terms energy: -151.275062 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -572.624391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054952 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.341 local terms energy: -156.993814 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -550.502213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898870 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.003 local terms energy: -129.843662 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -45.759 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -500.117309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.117309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.031630 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.137 local terms energy: -132.676048 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -544.511669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.511669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677218 (E_RNA) where: Base-Base interactions energy: -401.903 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.044 local terms energy: -142.797192 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -605.508188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.508188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.672899 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.575 local terms energy: -170.460200 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -600.253273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581658 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.577 local terms energy: -158.237434 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -595.085630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211700 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.457298 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -591.900996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.900996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122904 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.001 local terms energy: -156.735799 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -51.097 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: 279 Temperature: 1.100000 Total energy: -583.100325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255219 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.003 local terms energy: -159.376691 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.822 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -584.086856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306693 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.002 local terms energy: -150.124496 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -561.773283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010793 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.007 local terms energy: -144.357524 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -50.967 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: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -554.357715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.357715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.001509 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.583 local terms energy: -142.567900 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.658 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -502.519289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.519289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.214005 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.042 local terms energy: -120.979761 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -541.605025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297885 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.122 local terms energy: -129.284998 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -603.356339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545766 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.042 local terms energy: -163.659580 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -606.566734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782654 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.001 local terms energy: -163.829951 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -588.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779723 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.001 local terms energy: -152.387232 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -593.708371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289102 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.001 local terms energy: -162.346625 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.388 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -581.069832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208128 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.125 local terms energy: -147.384415 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -48.772 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: 280 Temperature: 1.150000 Total energy: -571.095317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.095317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598732 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.001 local terms energy: -146.001259 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -565.238664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559539 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.014 local terms energy: -142.638519 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -559.685560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975868 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.004 local terms energy: -142.840206 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -560.903169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252037 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.000 local terms energy: -144.213087 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -45.724 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: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -502.032904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.032904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.316952 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -143.939 Base-Backbone interact. energy: 0.115 local terms energy: -134.179562 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -606.212184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440985 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.123 local terms energy: -165.216458 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -602.198521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.198521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264397 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.002 local terms energy: -159.151975 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -595.216439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673028 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.001 local terms energy: -156.212409 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.145 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -598.877708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906512 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.001 local terms energy: -156.030966 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.444 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -584.894442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027791 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.139 local terms energy: -156.423022 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -577.150952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421914 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.006 local terms energy: -149.755835 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -49.067 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: 281 Temperature: 1.200000 Total energy: -573.262441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641617 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.295 local terms energy: -150.870456 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -562.696209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241250 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.001 local terms energy: -144.740503 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.354 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: 281 Temperature: 1.300000 Total energy: -546.547765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.547765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.049962 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.001 local terms energy: -140.076427 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -498.423657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.423657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567243 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -137.889 Base-Backbone interact. energy: 1.520 local terms energy: -126.635015 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -607.642518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.642518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.817193 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.014 local terms energy: -162.682574 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -611.343580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.343580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.455074 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.001 local terms energy: -160.682048 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.635 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: 282 Temperature: 1.000000 Total energy: -595.101962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254881 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.002 local terms energy: -162.659412 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -589.500133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861870 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.002 local terms energy: -153.603390 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -587.556525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.556525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628378 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.001 local terms energy: -151.544878 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.134 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -589.984633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079675 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -153.474979 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.844 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -571.094646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598865 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.002 local terms energy: -148.012952 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -566.711747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207651 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -141.464797 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -553.941942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.941942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.406676 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.049 local terms energy: -136.123820 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -477.963384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.963384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.141312 (E_RNA) where: Base-Base interactions energy: -371.829 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.035 local terms energy: -108.341769 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -604.327358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.454219 (E_RNA) where: Base-Base interactions energy: -444.962 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.001 local terms energy: -159.542988 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -603.768618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.768618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.878562 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.292 local terms energy: -162.694636 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -606.534950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.534950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.680532 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.000 local terms energy: -171.013513 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -599.960251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.960251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157990 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.015 local terms energy: -168.483390 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.713 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -578.863786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.863786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023428 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.035 local terms energy: -147.768177 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.298741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436061 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.240 local terms energy: -149.114293 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -587.011194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.011194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644693 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.042 local terms energy: -158.980591 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -49.530 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -542.173780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556024 (E_RNA) where: Base-Base interactions energy: -406.457 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.637 local terms energy: -136.134886 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -569.242367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709282 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.001 local terms energy: -150.701150 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -490.052558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.052558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.361742 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.002 local terms energy: -120.307589 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -605.588326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654695 (E_RNA) where: Base-Base interactions energy: -452.437 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.001 local terms energy: -153.216458 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.937 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -599.905911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.905911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.007332 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.010 local terms energy: -160.231768 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.320 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -602.141110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.415086 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.000 local terms energy: -171.915717 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -596.387129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.387129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665346 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.156 local terms energy: -158.596576 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -587.205729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818168 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -149.907596 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.623 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: 284 Temperature: 1.150000 Total energy: -575.611620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749055 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.292 local terms energy: -153.222497 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -548.354594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.354594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903961 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.003 local terms energy: -132.611168 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -574.026537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.187907 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.001 local terms energy: -149.165665 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -567.801650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248890 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.002 local terms energy: -151.485805 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -477.499643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.499643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.673647 (E_RNA) where: Base-Base interactions energy: -356.052 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.006 local terms energy: -123.429553 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -605.266618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.399406 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.002 local terms energy: -164.777926 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -603.131353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.131353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222325 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -162.764983 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -52.123 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -599.173687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.484801 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.004 local terms energy: -163.746858 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -597.873182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.947738 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.624 local terms energy: -163.161265 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -52.494 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -584.585180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905378 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.002 local terms energy: -158.664217 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -571.951315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.951315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389706 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -141.459295 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -550.481040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629240 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.111 local terms energy: -133.528520 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -47.968 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -566.649448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.875971 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.000 local terms energy: -155.011056 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -553.756859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.756859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.461474 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -153.464 Base-Backbone interact. energy: 0.016 local terms energy: -149.681360 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -468.025017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.025017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.577225 (E_RNA) where: Base-Base interactions energy: -342.906 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.160 local terms energy: -127.511034 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.919691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.919691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104349 (E_RNA) where: Base-Base interactions energy: -449.278 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.001 local terms energy: -162.825032 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -597.342255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563546 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.001 local terms energy: -157.675871 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.967 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -595.264324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600642 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.214747 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -586.968911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180436 (E_RNA) where: Base-Base interactions energy: -444.777 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.003 local terms energy: -142.400261 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -584.421096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.036424 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.003 local terms energy: -150.287179 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -566.546478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002904 (E_RNA) where: Base-Base interactions energy: -422.646 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.000 local terms energy: -144.356641 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -580.524476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020762 (E_RNA) where: Base-Base interactions energy: -431.673 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.163 local terms energy: -149.184073 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -559.133791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.133791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.894529 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.213 local terms energy: -143.718350 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -542.480295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.924959 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -150.864 Base-Backbone interact. energy: 0.841 local terms energy: -140.419372 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -46.711 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: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -489.378638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.378638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216134 (E_RNA) where: Base-Base interactions energy: -362.022 where: short stacking energy: -140.435 Base-Backbone interact. energy: 1.207 local terms energy: -131.400993 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.837 (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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -600.994211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143799 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.046 local terms energy: -154.087206 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -596.675576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935041 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.001 local terms energy: -158.892230 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -51.034 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: 287 Temperature: 1.000000 Total energy: -595.767290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.767290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896756 (E_RNA) where: Base-Base interactions energy: -445.385 where: short stacking energy: -178.136 Base-Backbone interact. energy: -0.004 local terms energy: -150.508558 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.655 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -591.289320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583620 (E_RNA) where: Base-Base interactions energy: -435.030 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.238 local terms energy: -156.314953 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.825 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -583.853314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373757 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.020 local terms energy: -157.909730 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -586.017333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.706770 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.000 local terms energy: -163.023474 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.979 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -567.187758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.428410 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.006 local terms energy: -147.193421 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.961 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -561.620661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966560 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.006 local terms energy: -135.979068 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -46.435 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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -555.421145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.421145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561876 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.576 local terms energy: -138.712363 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.739 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -485.736801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.510751 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.272 local terms energy: -128.179750 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -611.020569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140428 (E_RNA) where: Base-Base interactions energy: -445.607 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.127 local terms energy: -166.276234 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -603.804463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079640 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.148 local terms energy: -165.172923 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.816 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -601.416016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594163 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.998758 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.986164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068601 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.014 local terms energy: -155.026720 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -590.354000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.754618 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.576 local terms energy: -156.859921 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -50.016 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -581.283186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662265 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.043 local terms energy: -146.495565 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -51.441 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -560.146687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.146687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.734178 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.004 local terms energy: -138.846360 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -555.175653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763388 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.019 local terms energy: -143.061135 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -51.286 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -491.071167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.071167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.378027 (E_RNA) where: Base-Base interactions energy: -362.946 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.281 local terms energy: -131.150674 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -542.529981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.616088 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.004 local terms energy: -133.165853 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -46.895 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -603.582368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718741 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -173.356 Base-Backbone interact. energy: -0.042 local terms energy: -165.262068 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -598.534974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752299 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.009 local terms energy: -162.858914 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -597.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540753 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.489 local terms energy: -161.012213 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -601.812562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.812562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.124503 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.000 local terms energy: -158.137064 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -583.952228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.164719 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.001 local terms energy: -152.616133 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.733 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: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -569.586609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927511 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.001 local terms energy: -145.081708 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -576.328672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586005 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.239 local terms energy: -142.111786 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.821 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -562.412147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841649 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -159.082 Base-Backbone interact. energy: 0.166 local terms energy: -145.388594 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -495.069568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.069568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.293215 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.125 local terms energy: -131.260775 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -537.003362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324163 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.005 local terms energy: -123.192946 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.835955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.835955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.920705 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.003 local terms energy: -159.764745 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.736 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -609.917510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.055230 (E_RNA) where: Base-Base interactions energy: -441.938 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.004 local terms energy: -168.112813 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -597.216002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.216002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.228606 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.002 local terms energy: -154.290604 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -600.000245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.280761 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.014 local terms energy: -165.943978 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.499 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: 290 Temperature: 1.100000 Total energy: -579.335783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652777 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.008 local terms energy: -152.037740 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -576.578327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990129 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.198833 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -578.314523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564527 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.010 local terms energy: -147.727854 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -575.593919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794596 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.001 local terms energy: -145.824941 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -556.223091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.223091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.836457 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.001 local terms energy: -143.737880 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -47.467 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: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -481.633655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.633655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.864222 (E_RNA) where: Base-Base interactions energy: -357.341 where: short stacking energy: -130.842 Base-Backbone interact. energy: 5.463 local terms energy: -131.986922 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.718816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824601 (E_RNA) where: Base-Base interactions energy: -444.782 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.001 local terms energy: -164.041353 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.635 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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -604.037095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.228219 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.907292 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.780 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: 291 Temperature: 1.000000 Total energy: -596.439588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.883875 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.005 local terms energy: -158.005339 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -52.166 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -587.788460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.788460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.152323 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.574 local terms energy: -156.899173 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -47.814 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -581.147199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391871 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.002 local terms energy: -157.588254 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.985 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -587.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357939 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.001 local terms energy: -155.354305 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -568.941717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642190 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -152.209591 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -568.654955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133025 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.002 local terms energy: -145.810863 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.115 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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -559.669779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822254 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.002 local terms energy: -139.864939 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -46.446 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -473.947991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.947991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.799942 (E_RNA) where: Base-Base interactions energy: -350.537 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.204 local terms energy: -127.058675 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.526390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.526390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.564688 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.005 local terms energy: -163.805889 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.400596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809595 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.000 local terms energy: -165.718564 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -604.488339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.930317 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.003 local terms energy: -167.846022 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -577.135714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937130 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.006 local terms energy: -145.688971 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -590.652316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850175 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.001 local terms energy: -156.548954 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -576.357556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.357556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552744 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.001 local terms energy: -150.884534 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -565.302382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357518 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.003 local terms energy: -140.986503 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -559.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388595 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.045 local terms energy: -146.137060 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -547.353322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.722448 (E_RNA) where: Base-Base interactions energy: -404.483 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.041 local terms energy: -144.348438 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -468.785429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.785429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356337 (E_RNA) where: Base-Base interactions energy: -352.414 where: short stacking energy: -130.567 Base-Backbone interact. energy: 0.184 local terms energy: -120.125726 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.202098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.202098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267010 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.170 local terms energy: -162.756653 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -51.640 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -606.291036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.291036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.504646 (E_RNA) where: Base-Base interactions energy: -445.525 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -160.978917 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -49.992 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -596.500936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.500936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766829 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.156 local terms energy: -155.969301 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -587.543380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935280 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.003 local terms energy: -152.375011 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -578.719206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189033 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.248 local terms energy: -152.627886 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -576.759092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850534 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.005 local terms energy: -149.668178 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -559.939883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.939883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629922 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.001 local terms energy: -151.046799 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -46.584 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -564.600397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.600397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.885976 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.194 local terms energy: -150.607715 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -554.601836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.601836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538785 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.000 local terms energy: -144.235738 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -482.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.725326 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -131.862 Base-Backbone interact. energy: 2.142 local terms energy: -143.223301 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -609.127829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.127829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.204467 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.002 local terms energy: -164.122143 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.980 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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -601.264326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.264326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319639 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.211 local terms energy: -165.451779 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.775 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -602.052001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443610 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -170.274 Base-Backbone interact. energy: 0.056 local terms energy: -165.126006 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -588.920765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054643 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.001 local terms energy: -155.999456 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -576.974782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.447705 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.002 local terms energy: -155.105611 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -51.371 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: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -580.658051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.787225 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.002 local terms energy: -153.380639 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -570.230299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.637865 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.000 local terms energy: -139.034313 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -557.956302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478877 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.005 local terms energy: -148.284625 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -561.503876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808759 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.123 local terms energy: -140.108899 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -455.209275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.209275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.857509 (E_RNA) where: Base-Base interactions energy: -328.100 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.066 local terms energy: -136.690838 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -606.063035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403230 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.042 local terms energy: -166.303222 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -608.333106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.333106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.482508 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.575 local terms energy: -166.569812 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.219 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: 295 Temperature: 1.000000 Total energy: -598.832888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.832888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188472 (E_RNA) where: Base-Base interactions energy: -433.778 where: short stacking energy: -165.087 Base-Backbone interact. energy: 0.634 local terms energy: -166.045166 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -597.358792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600806 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.001 local terms energy: -158.712575 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.067 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.185285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922005 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.004 local terms energy: -161.657904 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.598 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -574.071637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246628 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.003 local terms energy: -146.874388 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -565.280174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.280174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591728 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.002 local terms energy: -140.045599 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -559.038046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.250038 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.013 local terms energy: -142.613436 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -551.599710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.393669 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.001 local terms energy: -145.468959 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -449.316118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.316118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.840353 (E_RNA) where: Base-Base interactions energy: -350.658 where: short stacking energy: -127.258 Base-Backbone interact. energy: 0.510 local terms energy: -102.816001 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -0.482 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -615.208312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.208312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.216218 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.002 local terms energy: -167.761339 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -602.361759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563351 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.042 local terms energy: -156.304228 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -609.126757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.126757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418714 (E_RNA) where: Base-Base interactions energy: -449.085 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.000 local terms energy: -160.333173 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -599.902392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226539 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -164.455 Base-Backbone interact. energy: 1.131 local terms energy: -166.177033 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -583.801045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099330 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -165.431 Base-Backbone interact. energy: 1.046 local terms energy: -149.763684 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -579.248714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515196 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.003 local terms energy: -155.866643 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.399 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -561.062410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.182800 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.010 local terms energy: -144.608817 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -49.723 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -551.305481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.533757 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -146.362 Base-Backbone interact. energy: 2.965 local terms energy: -151.565310 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -565.188188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783872 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.007 local terms energy: -145.505561 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -425.632668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.632668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.262596 (E_RNA) where: Base-Base interactions energy: -312.708 where: short stacking energy: -125.777 Base-Backbone interact. energy: 0.374 local terms energy: -121.929266 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 8.630 (S_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: 297 Temperature: 0.900000 Total energy: -603.038893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.038893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129205 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.122 local terms energy: -164.565927 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -603.584444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893174 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.253 local terms energy: -162.691249 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -592.491626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027266 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.001 local terms energy: -161.953111 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -601.630053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.630053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848563 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -170.178 Base-Backbone interact. energy: 1.123 local terms energy: -159.711846 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.643 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: 297 Temperature: 1.100000 Total energy: -582.289646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365635 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.001 local terms energy: -161.975878 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -575.577023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711722 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.005 local terms energy: -151.333470 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -573.354673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588743 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.043 local terms energy: -137.913897 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -572.732186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996942 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.001 local terms energy: -144.375114 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -556.919893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.459645 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.212 local terms energy: -146.297930 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -46.860 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -452.211205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.211205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.243315 (E_RNA) where: Base-Base interactions energy: -348.845 where: short stacking energy: -119.571 Base-Backbone interact. energy: -1.332 local terms energy: -104.066983 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -615.203938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.203938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.410501 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.124 local terms energy: -166.662254 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.984955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.241826 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.025 local terms energy: -163.670921 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.437 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -601.867877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.071882 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.004 local terms energy: -164.733615 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -592.257733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486323 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.002 local terms energy: -157.336129 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -574.933150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291235 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.009 local terms energy: -148.538753 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -578.098966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455764 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -154.910784 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -572.899544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.899544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877929 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.001 local terms energy: -147.631780 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -558.672435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.672435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176420 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.001 local terms energy: -142.001426 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -541.614483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.614483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234337 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -154.929 Base-Backbone interact. energy: 0.465 local terms energy: -144.059602 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -455.972665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.972665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.263356 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -122.199 Base-Backbone interact. energy: 5.371 local terms energy: -122.581442 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -615.684708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.684708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.720013 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.005 local terms energy: -168.342330 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -603.224742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.224742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472107 (E_RNA) where: Base-Base interactions energy: -446.527 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.001 local terms energy: -156.943660 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.149512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.577802 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.006 local terms energy: -161.341279 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -593.355432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.355432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699696 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -157.799396 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -593.006463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188183 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.000 local terms energy: -154.104458 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -561.618509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978849 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.055 local terms energy: -140.295817 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -578.955894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.437734 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.002 local terms energy: -165.000064 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.380 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -552.455132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.749752 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.153 local terms energy: -140.565340 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -557.122653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.122653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496719 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.045 local terms energy: -131.969646 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -48.456 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -458.255687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.255687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.315228 (E_RNA) where: Base-Base interactions energy: -336.002 where: short stacking energy: -122.309 Base-Backbone interact. energy: 0.575 local terms energy: -126.887936 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -605.291245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.291245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488844 (E_RNA) where: Base-Base interactions energy: -449.200 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.001 local terms energy: -156.287656 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.728 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -605.313665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705396 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.239 local terms energy: -165.531817 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -594.395535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829123 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.002 local terms energy: -162.196169 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -587.057536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.523086 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.001 local terms energy: -161.530354 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -589.557100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856662 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -153.089316 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -580.999430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153960 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.004 local terms energy: -146.778690 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -49.263 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -560.781259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876736 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.025 local terms energy: -147.546247 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -569.724447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410527 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.284 local terms energy: -155.128963 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -49.328 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -547.765048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372507 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.001 local terms energy: -135.906242 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.680 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -475.825571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.825571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.424985 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.034 local terms energy: -108.235660 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -35.657 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -612.489407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.489407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.736045 (E_RNA) where: Base-Base interactions energy: -447.437 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.002 local terms energy: -165.297577 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -611.264422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.264422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.587406 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.006 local terms energy: -167.108194 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -606.211395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343322 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.156 local terms energy: -163.295670 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -584.661269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.661269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674514 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -162.295 Base-Backbone interact. energy: 1.248 local terms energy: -153.254873 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.165 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -584.482475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.482475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639632 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -159.953 Base-Backbone interact. energy: 0.203 local terms energy: -158.238351 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -51.032 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -573.547666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924575 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.021 local terms energy: -150.860009 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -557.837816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.837816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.507867 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -144.909659 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -560.553083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.553083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057354 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.685 local terms energy: -157.659091 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -560.972867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490557 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.007 local terms energy: -142.483098 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -48.060 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -467.726483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.726483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.068090 (E_RNA) where: Base-Base interactions energy: -357.469 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.880 local terms energy: -111.718527 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -609.113881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.612535 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -172.424 Base-Backbone interact. energy: 0.134 local terms energy: -170.415194 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -605.795444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266774 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.002 local terms energy: -168.907546 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -596.542149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998759 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.033 local terms energy: -161.403578 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.575 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -591.493365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355716 (E_RNA) where: Base-Base interactions energy: -438.301 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.000 local terms energy: -154.054229 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -588.996004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.996004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476063 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.001 local terms energy: -161.433687 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -567.585055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804142 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.014 local terms energy: -148.708928 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -557.914306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.288128 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.006 local terms energy: -144.222433 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -49.484 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: 302 Temperature: 1.250000 Total energy: -536.862768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.862768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.321856 (E_RNA) where: Base-Base interactions energy: -397.244 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.001 local terms energy: -141.839049 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -559.553109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.553109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889082 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.001 local terms energy: -141.637342 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.270 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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -459.845756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.845756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.422623 (E_RNA) where: Base-Base interactions energy: -349.466 where: short stacking energy: -127.055 Base-Backbone interact. energy: -0.142 local terms energy: -113.814528 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -610.892425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.892425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.028402 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.041 local terms energy: -172.031262 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -604.116651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.116651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251255 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.001 local terms energy: -161.314459 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -52.446 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: 303 Temperature: 1.000000 Total energy: -590.463280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.463280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923583 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.001 local terms energy: -154.390507 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -585.636061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.636061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777340 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.213 local terms energy: -155.173074 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -580.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382272 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.004 local terms energy: -152.541566 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.127 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -553.516965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040409 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.010 local terms energy: -136.682921 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -551.307620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.307620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914946 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.005 local terms energy: -124.972067 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -45.798 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -563.977312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798241 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.003 local terms energy: -145.919505 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -555.597053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845185 (E_RNA) where: Base-Base interactions energy: -407.765 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.190 local terms energy: -147.890379 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -444.997023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.997023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.791641 (E_RNA) where: Base-Base interactions energy: -343.632 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.025 local terms energy: -105.133761 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -614.426715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.426715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.718390 (E_RNA) where: Base-Base interactions energy: -450.607 where: short stacking energy: -176.335 Base-Backbone interact. energy: -0.000 local terms energy: -164.111494 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -607.164756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.164756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429554 (E_RNA) where: Base-Base interactions energy: -449.661 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.001 local terms energy: -157.767982 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.655 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -601.494982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.494982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630241 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.010 local terms energy: -156.087248 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.091160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340757 (E_RNA) where: Base-Base interactions energy: -442.861 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.003 local terms energy: -147.477259 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -563.022890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505476 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.017 local terms energy: -153.000039 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -577.386095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591649 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.001 local terms energy: -151.825980 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.766055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.136570 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.239 local terms energy: -144.430073 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -51.375 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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -545.432661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.432661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199549 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.077 local terms energy: -139.074123 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -554.093792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378135 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.239 local terms energy: -144.624237 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -483.140479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.140479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.054569 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -126.745 Base-Backbone interact. energy: -0.247 local terms energy: -134.720277 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -614.499357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.499357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.757775 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.000 local terms energy: -170.892284 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -594.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899435 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.029 local terms energy: -157.637616 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -51.119 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -604.296487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.485506 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.631 local terms energy: -164.451309 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -595.321739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433925 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.002 local terms energy: -151.452366 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.319 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: 305 Temperature: 1.100000 Total energy: -578.774593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110120 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.160 local terms energy: -157.235664 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -582.185938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.185938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429054 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.001 local terms energy: -152.920989 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -566.304765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.304765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725101 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.003 local terms energy: -132.388837 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -552.292757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.292757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829600 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.014 local terms energy: -134.595241 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -562.389746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913749 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.027 local terms energy: -139.543116 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -50.780 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -490.364447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.364447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.422680 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.260 local terms energy: -127.166679 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -616.709246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.709246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.779697 (E_RNA) where: Base-Base interactions energy: -448.286 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.587 local terms energy: -167.906910 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -595.105775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.105775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393656 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.001 local terms energy: -166.591722 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -48.681 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -605.986921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064569 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.000 local terms energy: -160.516405 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -591.608533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.900587 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.045 local terms energy: -160.248658 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -580.862772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.862772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.059151 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.211 local terms energy: -150.068594 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -47.949 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -577.525509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277177 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.734558 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -574.741595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.741595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.235342 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.123 local terms energy: -148.032726 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -556.590575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.590575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178839 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.006 local terms energy: -140.233099 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -46.646 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: 306 Temperature: 1.300000 Total energy: -550.717386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.717386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231378 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.004 local terms energy: -134.894392 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -48.710 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -489.213159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.213159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.898016 (E_RNA) where: Base-Base interactions energy: -364.148 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.092 local terms energy: -127.658178 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -612.732466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.732466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.068971 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.010 local terms energy: -163.676989 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.053713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419132 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.006 local terms energy: -165.877220 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -591.555610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069781 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.002 local terms energy: -155.934749 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -591.854775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.854775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.118841 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.003 local terms energy: -152.931459 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.699 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.091635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532854 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.006 local terms energy: -163.792112 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -574.994820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.205678 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.001 local terms energy: -152.450903 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -573.551287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948442 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -163.030390 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -561.137871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.137871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338655 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -152.519 Base-Backbone interact. energy: 1.375 local terms energy: -155.298739 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -544.356571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716680 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.043 local terms energy: -130.502273 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -499.202943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.202943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754230 (E_RNA) where: Base-Base interactions energy: -378.964 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.005 local terms energy: -120.785344 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -615.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.269641 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.002 local terms energy: -173.699306 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -595.535064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642748 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.004 local terms energy: -156.351507 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -604.977151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.977151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068797 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.001 local terms energy: -165.469836 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -585.349142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.349142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642571 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.294 local terms energy: -153.701577 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -52.777 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -582.608645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765416 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.004 local terms energy: -144.628742 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -581.313114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.565583 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.003 local terms energy: -160.134536 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -579.735690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.803237 (E_RNA) where: Base-Base interactions energy: -431.412 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.005 local terms energy: -148.386143 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.514 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: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -572.426792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794427 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.239 local terms energy: -150.102573 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -561.432713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865472 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.001 local terms energy: -148.292647 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -485.518452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.518452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966670 (E_RNA) where: Base-Base interactions energy: -367.404 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.190 local terms energy: -123.372304 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -38.114 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: 309 Temperature: 0.900000 Total energy: -607.771132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.883368 (E_RNA) where: Base-Base interactions energy: -447.807 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.002 local terms energy: -160.074380 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.819287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.238933 (E_RNA) where: Base-Base interactions energy: -447.677 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.042 local terms energy: -156.519505 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.146302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388191 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.002 local terms energy: -157.280958 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.070 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -585.832396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310722 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.001 local terms energy: -155.504674 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -578.009895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.237350 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.001 local terms energy: -147.208837 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -581.398355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794844 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.012 local terms energy: -156.789213 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -582.378819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698794 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.297 local terms energy: -157.629646 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -569.884018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609689 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.576 local terms energy: -157.640159 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -554.850010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.850010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.310207 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -154.004 Base-Backbone interact. energy: 0.092 local terms energy: -144.650361 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -471.232893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.232893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.553514 (E_RNA) where: Base-Base interactions energy: -355.298 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.606 local terms energy: -119.648812 where: bonds (distance) C4'-P energy: -5.523 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -619.480881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.480881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.798878 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.002 local terms energy: -171.875547 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -606.729443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111598 (E_RNA) where: Base-Base interactions energy: -442.362 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -164.749235 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.859 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: 310 Temperature: 1.000000 Total energy: -588.123496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509741 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.001 local terms energy: -159.235463 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -594.870152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.870152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970636 (E_RNA) where: Base-Base interactions energy: -445.657 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.001 local terms energy: -149.312932 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.514 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -584.586611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.586611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946049 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.005 local terms energy: -148.796521 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.998 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -577.304826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.304826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319067 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.001 local terms energy: -150.889081 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -573.062283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409194 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.243 local terms energy: -142.894062 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -50.743 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -554.991549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149568 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.011 local terms energy: -142.090642 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -47.978 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -558.373987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.373987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705008 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.008 local terms energy: -136.827904 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -46.649 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -463.814159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.814159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.139177 (E_RNA) where: Base-Base interactions energy: -346.309 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.390 local terms energy: -127.439660 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 10.325 (S_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: 311 Temperature: 0.900000 Total energy: -613.554122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.554122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.846787 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.001 local terms energy: -170.317193 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -617.200578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.200578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.381630 (E_RNA) where: Base-Base interactions energy: -455.616 where: short stacking energy: -180.874 Base-Backbone interact. energy: -0.001 local terms energy: -161.765098 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -53.330 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -595.188339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.188339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378158 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.001 local terms energy: -158.125209 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -601.032538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262768 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.003 local terms energy: -162.196601 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -591.540847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.044617 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -153.955389 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -592.066256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163328 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -158.114590 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -584.639473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.639473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082933 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.244 local terms energy: -164.552670 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.784 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: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -569.461163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.461163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.616938 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.002 local terms energy: -137.528022 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -556.379648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.942838 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -158.645 Base-Backbone interact. energy: 0.403 local terms energy: -140.377326 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -474.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.812268 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -131.496 Base-Backbone interact. energy: -0.084 local terms energy: -130.349906 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 8.069 (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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -606.124876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.531379 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.000 local terms energy: -167.756798 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.157 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: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -602.116380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496942 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.000 local terms energy: -167.964665 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -601.430812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759133 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -164.748703 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -50.048 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -604.607207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.675644 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.001 local terms energy: -161.260399 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -50.808 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -591.452307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861732 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.075 local terms energy: -159.370603 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -52.137 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.531802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.181283 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.002 local terms energy: -157.568832 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -576.186692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709318 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.008 local terms energy: -141.754835 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -571.330771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636852 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.004 local terms energy: -154.922492 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -50.587 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -561.763078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.969550 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.002 local terms energy: -141.937187 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -533.205302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.205302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681718 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.145 local terms energy: -125.411214 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -602.279439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.419852 (E_RNA) where: Base-Base interactions energy: -446.234 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.312 local terms energy: -155.874442 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -614.402620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.402620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.461056 (E_RNA) where: Base-Base interactions energy: -451.737 where: short stacking energy: -174.851 Base-Backbone interact. energy: -0.000 local terms energy: -162.723313 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.376252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655950 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.002 local terms energy: -158.550816 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.938 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -597.821149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.821149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157837 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.002 local terms energy: -164.554543 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -592.827754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924233 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.292 local terms energy: -154.666351 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -585.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.149707 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.012 local terms energy: -151.689353 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -568.789797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.789797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009230 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.023 local terms energy: -148.059899 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -568.551033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992537 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.161 local terms energy: -149.470512 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -554.751693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.751693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.063277 (E_RNA) where: Base-Base interactions energy: -410.433 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.002 local terms energy: -144.628663 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.552 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -537.650311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.116475 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.001 local terms energy: -139.790911 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.185 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -606.672084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.672084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.692802 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.001 local terms energy: -165.138684 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.085193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.085193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510343 (E_RNA) where: Base-Base interactions energy: -447.006 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.503559 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.673932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.673932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104538 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.002 local terms energy: -154.748568 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -591.288085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538812 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.002 local terms energy: -153.353106 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -580.883814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046278 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.013 local terms energy: -152.543658 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -579.625584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928121 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.000 local terms energy: -147.461985 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.126 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -580.330134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.330134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812320 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.002 local terms energy: -144.490482 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -47.919 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -570.148990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303091 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -163.527 Base-Backbone interact. energy: 0.146 local terms energy: -148.363900 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.459 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -558.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466722 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.002 local terms energy: -145.484874 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.302 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -539.533505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.533505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.792643 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.010 local terms energy: -134.362741 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -46.496 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -613.761787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.761787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.964384 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.042 local terms energy: -170.196656 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.626 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -603.107925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.273273 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.002 local terms energy: -164.820977 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -604.003515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102982 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.125 local terms energy: -169.401547 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.279 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -590.751438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.751438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.163744 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.006 local terms energy: -160.528993 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.311 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -568.704296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830316 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.006 local terms energy: -151.434510 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -575.516561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655612 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.004 local terms energy: -150.174770 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -49.922 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: 315 Temperature: 1.200000 Total energy: -570.671510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276427 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.077 local terms energy: -155.695212 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -565.888655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198399 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.013 local terms energy: -148.083069 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -545.010449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.447289 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.124 local terms energy: -126.597620 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -46.361 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -549.627710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089110 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.000 local terms energy: -145.623602 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -614.691839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.691839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.985001 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.000 local terms energy: -173.267243 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -613.995547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.995547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.405756 (E_RNA) where: Base-Base interactions energy: -448.523 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.159 local terms energy: -165.723864 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -594.961272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.242644 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.002 local terms energy: -160.464813 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -593.837724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.837724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048695 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.001 local terms energy: -162.358424 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.842 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: 316 Temperature: 1.100000 Total energy: -584.444926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479986 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.001 local terms energy: -143.778694 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -571.221895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.221895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347410 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.015 local terms energy: -148.493941 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -569.452157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.452157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761568 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.243 local terms energy: -145.147951 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.208 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -573.493732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.493732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073516 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.133 local terms energy: -141.249202 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -45.973 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -545.623217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.623217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.792891 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.008 local terms energy: -127.284144 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -49.087 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -558.628719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098584 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.003 local terms energy: -137.784041 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -47.128 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -608.989804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.255359 (E_RNA) where: Base-Base interactions energy: -447.559 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.000 local terms energy: -161.695604 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -49.752 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: 317 Temperature: 0.950000 Total energy: -595.882936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.147819 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.000 local terms energy: -160.789960 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -51.336 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -598.131997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369275 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -176.448 Base-Backbone interact. energy: -0.002 local terms energy: -155.376755 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -595.391996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.575393 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.000 local terms energy: -158.440540 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.158 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -587.846033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.846033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009449 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -156.681036 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.627 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -567.933764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499885 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.011 local terms energy: -145.655707 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -569.163897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344924 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.921883 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.008 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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -561.160331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.160331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808595 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.023 local terms energy: -144.291850 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -51.459 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -556.390602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539905 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.014 local terms energy: -146.756874 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.006 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -546.719563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442191 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -154.849 Base-Backbone interact. energy: 0.937 local terms energy: -133.870252 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.240 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: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -614.542704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.542704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.035886 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -177.500 Base-Backbone interact. energy: -0.019 local terms energy: -172.810377 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -611.312849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.552309 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -170.388686 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.138 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -605.735454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.735454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808401 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.239 local terms energy: -165.882254 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -52.190 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -598.783821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.149975 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.001 local terms energy: -166.007949 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -586.880558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.880558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995199 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.003 local terms energy: -149.953553 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.542 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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -582.584242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.926101 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.239 local terms energy: -153.397630 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -569.765873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288370 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.001 local terms energy: -150.135157 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -561.161599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439429 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.004 local terms energy: -144.817110 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -47.029 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -532.926540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528535 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.245 local terms energy: -138.391073 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -46.900 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -556.621177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154233 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.005 local terms energy: -141.515749 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -50.672 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -607.143216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.143216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.543694 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.002 local terms energy: -165.737739 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -599.868875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.868875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073809 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.002 local terms energy: -168.768345 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.212347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.381517 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.002 local terms energy: -154.436926 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -587.163217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422960 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.014 local terms energy: -147.434131 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -588.370599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435478 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.042 local terms energy: -156.057350 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -576.850208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463319 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.012 local terms energy: -155.407289 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -51.229 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -572.333518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.477392 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.000 local terms energy: -154.682482 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -557.751314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117900 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.013 local terms energy: -137.608953 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.333 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -557.910453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503939 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -153.440 Base-Backbone interact. energy: 0.030 local terms energy: -147.523366 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -567.897769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021008 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.001 local terms energy: -143.481232 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -50.020 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.682540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.682540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.877213 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.001 local terms energy: -168.425745 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -597.625395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923479 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.001 local terms energy: -158.179084 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -602.391030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590558 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.001 local terms energy: -165.301207 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -587.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.234320 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.000 local terms energy: -153.497459 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.166 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -583.235931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495928 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.012 local terms energy: -159.088863 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -578.213027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487589 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.005 local terms energy: -142.103851 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -572.733992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053925 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.000 local terms energy: -149.771488 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -562.827282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.827282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926881 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.010 local terms energy: -154.659992 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -555.994490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235184 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.000 local terms energy: -144.151155 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -47.338 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -537.729391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.994397 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.066 local terms energy: -132.717479 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -47.485 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -605.528817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.528817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.622812 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.005 local terms energy: -166.141746 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -597.725326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878095 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.123 local terms energy: -151.076690 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.906 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -594.546509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830747 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.019 local terms energy: -158.457379 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -587.101593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209390 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.006 local terms energy: -153.842165 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -580.569329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647909 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.001 local terms energy: -147.823868 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.205 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -588.265934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463747 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.165 local terms energy: -156.547163 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.172 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -569.514719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665214 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.005 local terms energy: -140.289162 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -554.797961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.043568 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.023 local terms energy: -131.862732 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -47.633 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -573.569446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.569446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046879 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.006 local terms energy: -140.538101 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -538.166164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665942 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.244 local terms energy: -137.259224 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -46.116 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -605.598506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033205 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.003 local terms energy: -164.645607 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.303 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -595.058577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239796 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.239 local terms energy: -161.396380 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.241 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.164763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.164763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400461 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.001 local terms energy: -157.857805 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.669 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -601.917585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.917585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970650 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.001 local terms energy: -162.031001 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.851411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319748 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.000 local terms energy: -152.078157 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -582.566825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.721961 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.001 local terms energy: -153.416450 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -572.905953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461732 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.005 local terms energy: -148.148303 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.456 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -550.474385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.970937 (E_RNA) where: Base-Base interactions energy: -393.329 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.042 local terms energy: -163.299176 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -552.221495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679337 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.039 local terms energy: -140.527426 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -556.810478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.810478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209972 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -147.556961 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -606.275034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.275034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.433237 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.001 local terms energy: -168.437431 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -612.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.208588 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.001 local terms energy: -166.442449 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -52.035 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -599.185131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.185131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609291 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.002 local terms energy: -165.036252 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.299718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631041 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.034081 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.732 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -589.100948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606877 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.011 local terms energy: -164.357552 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -566.971503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127505 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.001 local terms energy: -145.292563 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -569.218057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883712 (E_RNA) where: Base-Base interactions energy: -419.010 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.001 local terms energy: -150.872896 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -556.996237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549376 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.005 local terms energy: -139.185503 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -548.001096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.001096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357331 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.001 local terms energy: -142.134343 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -546.386348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640810 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.019 local terms energy: -143.137783 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -49.801 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -621.691331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.691331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.833603 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -178.699 Base-Backbone interact. energy: -0.003 local terms energy: -172.034718 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -53.508 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -595.232928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.232928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494260 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.000 local terms energy: -155.835704 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.697 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -600.529641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682991 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.000 local terms energy: -159.818995 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -52.484 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -585.797965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966735 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.290 local terms energy: -150.544239 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -595.159654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263627 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.041 local terms energy: -168.908029 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -561.257132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.257132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445737 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.042 local terms energy: -151.781365 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.648579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316706 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.002 local terms energy: -152.531496 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -572.954479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066287 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.282 local terms energy: -158.191539 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.807 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -558.003074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274310 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -136.105970 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -50.745 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -538.391002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.391002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.648540 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.006 local terms energy: -126.153713 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -614.067097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.067097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.246824 (E_RNA) where: Base-Base interactions energy: -446.798 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.001 local terms energy: -167.448126 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.805 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.766753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.766753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065467 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.001 local terms energy: -166.097725 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -590.793599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939125 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.005 local terms energy: -151.068739 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.470 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -588.748952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.748952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263208 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.171 local terms energy: -164.109389 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -51.853 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -587.321809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915255 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.156 local terms energy: -156.490686 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -570.838285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033937 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.003 local terms energy: -144.280493 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -48.377 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -565.961470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.961470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210282 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.001 local terms energy: -144.927127 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -547.335825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.335825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.398364 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.003 local terms energy: -133.761549 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -565.277349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519340 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.177 local terms energy: -143.963942 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -540.156361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.584075 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.214 local terms energy: -137.384806 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -612.145673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.145673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.158475 (E_RNA) where: Base-Base interactions energy: -449.677 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.002 local terms energy: -162.479549 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -50.438 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.380006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821391 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.002 local terms energy: -161.095214 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -597.430902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.430902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591457 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.043 local terms energy: -157.021010 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.693 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -581.576999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.576999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708142 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.013 local terms energy: -153.114112 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -49.599 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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -588.506640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859138 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.002 local terms energy: -161.885304 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -573.322351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631228 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.122 local terms energy: -147.576120 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -563.373974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.373974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700724 (E_RNA) where: Base-Base interactions energy: -406.320 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.008 local terms energy: -157.373221 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -558.970700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.212726 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.002 local terms energy: -136.803508 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -536.387324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.387324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.044746 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.125 local terms energy: -127.540754 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -9.425 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -554.157093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.157093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.858091 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.627 local terms energy: -144.649395 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -619.547133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.547133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.699353 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.411 local terms energy: -168.056788 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.326 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -602.685747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.304274 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.000 local terms energy: -166.424623 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.232 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -598.571376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.571376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700313 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.041 local terms energy: -152.532051 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.030948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.225329 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.003 local terms energy: -158.208280 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -577.195191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.719964 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.004 local terms energy: -145.362246 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -579.713264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.713264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142566 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.008 local terms energy: -151.939193 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -572.723933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862230 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.002 local terms energy: -150.222015 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -551.977770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.977770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218907 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.005 local terms energy: -135.019543 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -543.225485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938745 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.003 local terms energy: -145.261431 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -49.211 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -550.274571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.274571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900429 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -162.379 Base-Backbone interact. energy: 0.238 local terms energy: -131.760950 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -605.263547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.263547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.348676 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.000 local terms energy: -168.700694 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -604.176211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.371824 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.003 local terms energy: -170.764850 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.576694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.884463 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.580271 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -595.005423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278750 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.022 local terms energy: -158.755348 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -581.048808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.048808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.767958 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.123 local terms energy: -150.646773 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -581.993378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454001 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.000 local terms energy: -156.720399 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.146 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -576.613986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746991 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.003 local terms energy: -150.222733 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -548.622152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.622152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928820 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.003 local terms energy: -142.936397 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -536.939811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.360218 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.021 local terms energy: -134.852685 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -547.760854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.760854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.440816 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.094 local terms energy: -144.022099 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -611.052453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.052453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.356321 (E_RNA) where: Base-Base interactions energy: -449.798 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.000 local terms energy: -161.797973 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.591675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694504 (E_RNA) where: Base-Base interactions energy: -447.792 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.412 local terms energy: -156.620687 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -597.413444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694458 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.001 local terms energy: -165.134665 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -586.854000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300915 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.002 local terms energy: -151.232768 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.024 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: 329 Temperature: 1.100000 Total energy: -586.550948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858690 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.029 local terms energy: -158.632825 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.311 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -581.262240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743628 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.000 local terms energy: -154.030836 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -51.696 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: 329 Temperature: 1.200000 Total energy: -570.307726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444062 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.003 local terms energy: -143.893821 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -557.917885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.917885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.044037 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.002 local terms energy: -141.570507 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -545.054898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.054898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610935 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.028 local terms energy: -143.404759 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -539.799581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.799581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.375115 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.003 local terms energy: -135.052402 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -623.577733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.577733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.668769 (E_RNA) where: Base-Base interactions energy: -459.805 where: short stacking energy: -179.084 Base-Backbone interact. energy: -0.001 local terms energy: -164.931377 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -606.563192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.563192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841851 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.004 local terms energy: -168.226806 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -599.961864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255770 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.000 local terms energy: -161.600441 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -53.233 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -590.685309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171250 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.011 local terms energy: -152.365722 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.011 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -587.612266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.612266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032427 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.000 local terms energy: -158.211553 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.801 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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.393192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.393192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704808 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.003 local terms energy: -159.991429 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.495 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: 330 Temperature: 1.200000 Total energy: -568.910574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533311 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.002 local terms energy: -144.075675 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -569.504572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.504572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.932920 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.002 local terms energy: -146.331655 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -548.012500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.012500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.319982 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.004 local terms energy: -126.665553 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -551.711468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.217165 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.212 local terms energy: -147.055411 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.558 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.191592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.191592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417416 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.000 local terms energy: -168.559272 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.598386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.598386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.963250 (E_RNA) where: Base-Base interactions energy: -443.927 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.009 local terms energy: -156.026477 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.212364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394553 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.001 local terms energy: -165.571796 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -51.281 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.950509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181722 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.002 local terms energy: -159.284738 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.046 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -579.708166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994618 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.001 local terms energy: -154.528769 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -575.972273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168322 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -157.599401 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -565.819734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905077 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.005 local terms energy: -143.138545 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -563.818730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292648 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.283 local terms energy: -150.013582 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -48.371 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: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -546.046260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.046260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.269407 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.596 local terms energy: -135.394265 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -545.469381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.147730 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -157.078 Base-Backbone interact. energy: 1.074 local terms energy: -131.530551 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -613.398869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.398869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.593577 (E_RNA) where: Base-Base interactions energy: -447.627 where: short stacking energy: -174.735 Base-Backbone interact. energy: -0.000 local terms energy: -165.966473 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -606.311198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452012 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.002 local terms energy: -172.368834 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -603.022376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.022376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.248702 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.001 local terms energy: -161.416059 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -595.418096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565668 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.001 local terms energy: -163.195077 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -577.723762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761630 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.002 local terms energy: -150.686348 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -582.119114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.119114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289895 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.002 local terms energy: -151.157515 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.033 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -579.732283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030030 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.002 local terms energy: -146.944841 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -563.651987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.651987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.850010 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.004 local terms energy: -145.754857 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -543.313158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.313158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.618600 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.097 local terms energy: -140.124999 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -515.295101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.295101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.038768 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.007 local terms energy: -119.152080 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -46.364 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -613.564501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.564501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.851376 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.003 local terms energy: -169.007691 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -598.408855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570507 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.005 local terms energy: -161.723386 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.734 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -591.275646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519285 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.004 local terms energy: -157.997571 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -588.031963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.031963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415978 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.002 local terms energy: -161.016160 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -594.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.269079 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -164.083342 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -579.348665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631117 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.290 local terms energy: -155.593730 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -575.844761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123869 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.004 local terms energy: -152.647431 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.019 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -559.670514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270725 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.056 local terms energy: -134.610734 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -557.093109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106631 (E_RNA) where: Base-Base interactions energy: -417.741 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.288 local terms energy: -139.077106 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -50.258 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -515.428232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.428232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979745 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.004 local terms energy: -118.429079 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.638 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -604.413959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.886400 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.006 local terms energy: -167.911391 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -607.046759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371961 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.001 local terms energy: -168.874063 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -50.415 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -600.831390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.831390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362989 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.583 local terms energy: -162.618015 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -577.678481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896488 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.002 local terms energy: -148.181796 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -586.898550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000316 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.006 local terms energy: -157.125833 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -47.314 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -577.555252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.818365 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.001 local terms energy: -142.667032 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -571.219623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.219623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548959 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.041 local terms energy: -149.423201 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.243 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -552.158034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.158034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539653 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.283 local terms energy: -142.720606 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -553.452332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.452332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651574 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.001 local terms energy: -137.861231 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -48.056 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -519.184188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.184188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.597269 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.050 local terms energy: -125.432622 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -44.489 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -618.126793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.126793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.266627 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.001 local terms energy: -167.977989 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -597.901672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.901672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084717 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -171.235 Base-Backbone interact. energy: 1.267 local terms energy: -155.108408 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -602.309572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.309572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743036 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.005 local terms energy: -165.586491 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -596.839009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961861 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.000 local terms energy: -163.494755 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.559 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.443961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014057 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -160.305685 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -579.509856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.509856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720063 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.000 local terms energy: -154.204168 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -572.667898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225766 (E_RNA) where: Base-Base interactions energy: -414.450 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.297 local terms energy: -159.060126 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -562.213626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636884 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.009 local terms energy: -144.375934 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -49.851 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -554.414931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.414931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654481 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.003 local terms energy: -141.723047 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -537.657713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.657713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584190 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.026 local terms energy: -138.602744 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -45.744 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -603.488995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781544 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.001 local terms energy: -159.130368 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -604.868480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946879 (E_RNA) where: Base-Base interactions energy: -448.695 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.281 local terms energy: -157.232478 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -597.860148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081000 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.001 local terms energy: -161.218821 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -591.336514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.336514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.549137 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -167.074 Base-Backbone interact. energy: 0.688 local terms energy: -155.707970 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -587.422091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747514 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.003 local terms energy: -155.816001 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -584.477842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.477842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860180 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.004 local terms energy: -152.097983 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.158 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.602115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961458 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.001 local terms energy: -152.591638 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -559.249718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.249718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846235 (E_RNA) where: Base-Base interactions energy: -420.338 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.041 local terms energy: -140.716486 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -562.217163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.619041 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.591 local terms energy: -155.536793 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -48.979 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -540.413040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.413040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.823412 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -151.669 Base-Backbone interact. energy: 0.101 local terms energy: -131.352962 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -48.542 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -613.892526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.892526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.996852 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -174.312 Base-Backbone interact. energy: -0.002 local terms energy: -168.252513 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -605.154191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417002 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.000 local terms energy: -160.140054 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -597.382394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486889 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.005 local terms energy: -162.086281 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.349 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -587.627962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.627962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.836404 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.000 local terms energy: -162.598994 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -591.658176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121301 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.001 local terms energy: -163.540402 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.925 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -569.680779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940866 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.001 local terms energy: -154.749962 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -574.602314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.786458 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.005 local terms energy: -152.441611 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -577.312623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.857753 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.041 local terms energy: -156.624388 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -548.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.257671 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.001 local terms energy: -145.939219 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -47.434 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -552.767364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.022508 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.000 local terms energy: -134.447848 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.089 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -609.430178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.430178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.615207 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.001 local terms energy: -165.806440 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -604.217495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356045 (E_RNA) where: Base-Base interactions energy: -441.108 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -163.246904 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -52.277 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: 338 Temperature: 1.000000 Total energy: -605.253431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523232 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.004 local terms energy: -165.480976 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -586.579415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899581 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.001 local terms energy: -158.324477 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -572.263625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597018 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.001 local terms energy: -147.089202 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -569.081971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.081971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283597 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.002 local terms energy: -156.995081 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.956 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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -565.654931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215512 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.007 local terms energy: -149.760715 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -589.398577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.398577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537411 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.124 local terms energy: -160.739379 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -559.178712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.463737 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -170.766 Base-Backbone interact. energy: 0.879 local terms energy: -129.803878 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -47.987 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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -540.190805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.190805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.119218 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.000 local terms energy: -142.161723 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -610.809269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.930792 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.017 local terms energy: -171.872706 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -597.401921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475746 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.005 local terms energy: -157.019979 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.789 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -607.506562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.506562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623067 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.001 local terms energy: -168.494536 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -53.005 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -577.725421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.725421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859256 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.009 local terms energy: -155.230674 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -585.815923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085631 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.002 local terms energy: -148.377459 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -574.362306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.362306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.514497 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.000 local terms energy: -151.698694 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -569.741848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153701 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.002 local terms energy: -141.569490 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.390 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: 339 Temperature: 1.250000 Total energy: -566.705597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.816236 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.003 local terms energy: -142.979592 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -557.698039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200350 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.004 local terms energy: -140.099448 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -552.147001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315854 (E_RNA) where: Base-Base interactions energy: -408.539 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.013 local terms energy: -143.764160 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -614.116255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.116255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172397 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.003 local terms energy: -168.465774 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -602.379741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673939 (E_RNA) where: Base-Base interactions energy: -445.055 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.000 local terms energy: -157.883672 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -601.945351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537148 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.122 local terms energy: -164.076369 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.136625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.136625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414873 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.051 local terms energy: -158.013818 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -583.394049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.645688 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.158 local terms energy: -154.778639 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -49.069 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -581.105921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201999 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.001 local terms energy: -162.785196 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -568.150181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.562061 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.002 local terms energy: -149.933152 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -569.252739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535053 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.005 local terms energy: -151.696500 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.643 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -551.967933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.399245 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.045 local terms energy: -145.582564 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -542.464227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.464227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.050585 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.283 local terms energy: -138.310174 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -607.495068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.495068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.851212 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.041 local terms energy: -169.651457 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -52.877 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.111287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277288 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.042 local terms energy: -163.675522 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.153541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.153541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493031 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.004 local terms energy: -162.067463 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -593.692412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140142 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.123 local terms energy: -161.691132 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -579.004831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452992 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.028 local terms energy: -154.241195 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -587.367055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929541 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.015 local terms energy: -149.231825 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -575.482080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.886468 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.005 local terms energy: -154.109127 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.896 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -555.288802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.288802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524295 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.010 local terms energy: -138.079456 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -49.491 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -564.819779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108214 (E_RNA) where: Base-Base interactions energy: -409.673 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.007 local terms energy: -155.427680 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -556.000481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182008 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.002 local terms energy: -143.450691 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.515 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -619.566881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.566881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.782915 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.001 local terms energy: -172.754913 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -597.657076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.999664 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -166.828400 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -604.349505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512177 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.008 local terms energy: -164.601749 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -590.171803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300799 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.206 local terms energy: -154.970558 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -52.057 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -566.964095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.964095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137823 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -162.540 Base-Backbone interact. energy: 1.170 local terms energy: -143.813492 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -577.980546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250330 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.137 local terms energy: -143.104017 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -565.265625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.265625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017807 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.001 local terms energy: -148.626380 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -566.458100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513575 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.003 local terms energy: -136.335006 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -47.931 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -559.511809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.511809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669169 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.000 local terms energy: -142.938591 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.035 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -567.055376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381480 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.280 local terms energy: -146.867733 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -610.153852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.349812 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.001 local terms energy: -165.859364 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -597.304894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557667 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.000 local terms energy: -154.251222 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.591 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -590.267605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.394873 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.000 local terms energy: -153.884804 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -594.101498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435641 (E_RNA) where: Base-Base interactions energy: -446.788 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.001 local terms energy: -147.646908 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.029 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: 343 Temperature: 1.100000 Total energy: -585.888751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.888751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166592 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.138 local terms energy: -169.220849 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -581.819701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.819701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153774 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.137 local terms energy: -156.075350 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -564.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744314 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.001 local terms energy: -149.268966 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -563.058383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.058383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371174 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.047 local terms energy: -140.259910 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -551.855043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359027 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.005 local terms energy: -138.678592 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -543.301724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.822657 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.043 local terms energy: -141.148905 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -594.643464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.643464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051959 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.003 local terms energy: -162.159228 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -603.818102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841690 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.012 local terms energy: -168.700609 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.605 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -592.885438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079004 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.001 local terms energy: -161.227625 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -582.896085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454149 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.002 local terms energy: -152.914932 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.405 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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -582.078742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.078742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479423 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.004 local terms energy: -156.557904 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.954 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -582.646515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.646515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906289 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.034 local terms energy: -157.144608 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -566.276581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820586 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.005 local terms energy: -140.541408 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -48.853 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -551.991721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.991721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091911 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.016 local terms energy: -139.003678 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -556.298392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.816668 (E_RNA) where: Base-Base interactions energy: -410.277 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.165 local terms energy: -146.374517 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.098 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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -537.198357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403183 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.003 local terms energy: -136.692722 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -590.552982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.666167 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.005 local terms energy: -160.415985 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -601.919769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114365 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.045 local terms energy: -169.332809 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -52.354 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: 345 Temperature: 1.000000 Total energy: -601.766450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.766450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.017397 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.007 local terms energy: -165.132161 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -590.033902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498518 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.004 local terms energy: -162.551534 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -589.553595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.932884 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.156 local terms energy: -154.609344 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -572.388886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.388886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.833995 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -163.559 Base-Backbone interact. energy: 0.168 local terms energy: -143.291174 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -569.800963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.800963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.186564 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.018 local terms energy: -152.470013 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.744 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -553.808741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913987 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.049 local terms energy: -128.652214 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -546.223181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.223181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.698760 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.158 local terms energy: -140.363869 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -47.148 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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -540.715967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.715967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.766760 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.017 local terms energy: -130.528067 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.069772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.069772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.155005 (E_RNA) where: Base-Base interactions energy: -448.607 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.000 local terms energy: -161.547826 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.683 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -585.623071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750843 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.020 local terms energy: -152.386712 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -603.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782821 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.013 local terms energy: -165.070280 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -590.689902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059227 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.003 local terms energy: -158.343212 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -574.960755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128625 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.002 local terms energy: -152.118916 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -580.276355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791754 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.122 local terms energy: -162.626720 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -581.643856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.643856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947458 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.008 local terms energy: -147.139074 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.106 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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -567.133610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345991 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -163.407 Base-Backbone interact. energy: 0.092 local terms energy: -142.389266 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -557.116622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.116622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382528 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.002 local terms energy: -139.003436 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -527.163135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.163135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.591400 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -150.824 Base-Backbone interact. energy: -1.020 local terms energy: -129.809714 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -608.541878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751884 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -175.286 Base-Backbone interact. energy: -0.000 local terms energy: -166.156616 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -588.683880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.683880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042461 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.003 local terms energy: -155.813801 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -601.465411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792702 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.375075 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.644 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.890406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169496 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.001 local terms energy: -152.231988 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.017 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -580.228802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363136 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.002 local terms energy: -152.384026 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.928 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -566.364843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725882 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.486 local terms energy: -146.438631 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -47.535 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: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -581.520635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826958 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.003 local terms energy: -156.047382 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -558.351025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811472 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.000 local terms energy: -145.093683 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -47.184 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -549.688681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823646 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.008 local terms energy: -135.663192 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -527.338166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.338166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.635749 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.161 local terms energy: -125.071860 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -602.596103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652723 (E_RNA) where: Base-Base interactions energy: -446.489 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.014 local terms energy: -156.150107 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.983 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -609.915472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.915472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984229 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.000 local terms energy: -166.910406 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -598.527503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651731 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.000 local terms energy: -159.929997 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -52.993 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -593.212628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539661 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.122 local terms energy: -155.443555 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -581.708463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800049 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.015 local terms energy: -160.361961 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -589.293469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.366798 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.000 local terms energy: -151.532602 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.632 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -561.088562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.350172 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.042 local terms energy: -144.928994 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.387 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -575.114421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605496 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.001 local terms energy: -151.986073 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -48.965 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: 348 Temperature: 1.300000 Total energy: -544.265386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758931 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.012 local terms energy: -132.843811 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -49.062 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -551.373845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.838212 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -137.099330 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -613.615396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097976 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.002 local terms energy: -169.104708 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.005 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -613.367328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.498892 (E_RNA) where: Base-Base interactions energy: -449.302 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.004 local terms energy: -164.193769 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -591.445819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671570 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.001 local terms energy: -155.746476 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -49.723 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -598.455069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684514 (E_RNA) where: Base-Base interactions energy: -444.350 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.002 local terms energy: -155.532279 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -570.567100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848350 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.010 local terms energy: -146.045182 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -559.163418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.163418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239773 (E_RNA) where: Base-Base interactions energy: -407.736 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.593 local terms energy: -150.911738 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -46.986 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -567.689342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064955 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -160.011 Base-Backbone interact. energy: 0.166 local terms energy: -143.228571 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.380 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: 349 Temperature: 1.250000 Total energy: -542.614423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.614423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842508 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.199 local terms energy: -142.534672 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -558.881670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.881670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109610 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.005 local terms energy: -143.128786 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.729 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -557.542052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.542052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810725 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.634 local terms energy: -143.256829 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -49.039 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.257502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.257502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.441637 (E_RNA) where: Base-Base interactions energy: -445.539 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.042 local terms energy: -165.860132 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -604.163704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266270 (E_RNA) where: Base-Base interactions energy: -446.907 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.042 local terms energy: -157.868414 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.969390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.969390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189331 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.012 local terms energy: -163.162357 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -588.166381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479186 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.003 local terms energy: -161.671572 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -577.326438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109563 (E_RNA) where: Base-Base interactions energy: -425.710 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.003 local terms energy: -153.401466 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -557.258027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656976 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.383 local terms energy: -140.084190 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -45.506 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -564.025085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147162 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.028 local terms energy: -143.417895 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.996 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -563.620772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436822 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.028 local terms energy: -141.379250 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -545.603553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880362 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.293 local terms energy: -133.852960 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -549.764599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.764599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061075 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.001 local terms energy: -133.560896 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -607.933264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.933264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947825 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -170.327907 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -601.651809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009471 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.124 local terms energy: -163.777060 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -590.821659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102451 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.168 local terms energy: -153.696375 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -583.526842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632909 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.472 local terms energy: -148.546817 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -588.846960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171199 (E_RNA) where: Base-Base interactions energy: -430.536 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.003 local terms energy: -161.700779 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -589.572464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645224 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.003 local terms energy: -159.484398 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -567.839685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300176 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.002 local terms energy: -144.625198 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -561.638458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.911504 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.001 local terms energy: -146.201127 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -561.828942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.828942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.050094 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.001 local terms energy: -146.555533 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -49.264 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: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -555.378794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.378794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719342 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.006 local terms energy: -146.631259 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -47.090 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: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -614.628677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.700622 (E_RNA) where: Base-Base interactions energy: -448.819 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.001 local terms energy: -165.880646 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.553 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.385450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.935945 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.001 local terms energy: -165.318074 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -591.209115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.209115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685108 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.284 local terms energy: -152.475828 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -581.889774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135551 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.125 local terms energy: -151.414750 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -582.574612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904223 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.002 local terms energy: -153.520699 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -582.831932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958989 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.001 local terms energy: -156.871376 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -566.765297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.765297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.975027 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.001 local terms energy: -137.204476 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -570.745148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879132 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.002 local terms energy: -145.696502 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -554.598072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857852 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.295 local terms energy: -149.326180 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -539.641226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.777417 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.001 local terms energy: -125.894080 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -47.835 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -610.996746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.996746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.137143 (E_RNA) where: Base-Base interactions energy: -452.271 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.002 local terms energy: -158.864816 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -596.817062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919967 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.001 local terms energy: -161.248918 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.504 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -594.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528471 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.002 local terms energy: -155.175949 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -590.374750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518683 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.631 local terms energy: -159.680315 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -48.259 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -570.938270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.169145 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.001 local terms energy: -151.521772 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -570.762356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952166 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.002 local terms energy: -151.457094 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.907 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -582.056785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380711 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.000 local terms energy: -158.051005 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.324 (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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -566.905631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.905631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189986 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.570 local terms energy: -140.260386 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -543.484132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.484132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110979 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.007 local terms energy: -133.350120 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -534.575799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.114307 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.416 local terms energy: -134.517242 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -605.779264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.779264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952048 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.007 local terms energy: -162.517822 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.356391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.421682 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.779645 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -593.160813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428270 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.669402 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -600.961904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.961904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049334 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.000 local terms energy: -156.962303 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -570.187880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.187880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.729817 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.242 local terms energy: -151.388292 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -585.665302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.837948 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -156.229487 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -572.328879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764332 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.015 local terms energy: -155.329723 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -570.108849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034977 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.003 local terms energy: -146.566273 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.213 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -549.390062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.390062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800443 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.126 local terms energy: -139.948169 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -535.017269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.017269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.572534 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.032 local terms energy: -131.645899 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -615.154290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.154290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.173865 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.002 local terms energy: -174.311577 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -596.317962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561816 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.003 local terms energy: -162.872524 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -592.369127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.908688 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.157 local terms energy: -156.323071 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -593.197810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387670 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.000 local terms energy: -161.022728 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.221 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: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -573.040210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248263 (E_RNA) where: Base-Base interactions energy: -429.505 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.002 local terms energy: -144.306754 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -570.349446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.566524 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.123 local terms energy: -140.431251 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -575.636917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.636917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972282 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.163 local terms energy: -150.219032 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -48.546 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -548.449800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.449800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666981 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.002 local terms energy: -143.063827 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -560.870557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051664 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.001 local terms energy: -142.186001 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -545.669566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010651 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -148.259 Base-Backbone interact. energy: 1.639 local terms energy: -148.592342 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.341 (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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -615.214515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.214515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.604983 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.005 local terms energy: -170.240524 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -605.422089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.422089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.741862 (E_RNA) where: Base-Base interactions energy: -446.912 where: short stacking energy: -176.615 Base-Backbone interact. energy: -0.001 local terms energy: -158.829666 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -595.264117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564505 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -170.662 Base-Backbone interact. energy: 1.534 local terms energy: -152.138703 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.076 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -599.489550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763503 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.003 local terms energy: -162.014559 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.770 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.027535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210070 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.607904 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -577.685114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.873480 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.437 local terms energy: -153.204602 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -579.088371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304683 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.008 local terms energy: -145.914627 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -538.485376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.485376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.770771 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.002 local terms energy: -137.539621 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -45.542 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -565.198852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539449 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.001 local terms energy: -150.839372 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.666 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -537.788246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.788246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.092426 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -150.109 Base-Backbone interact. energy: 0.240 local terms energy: -132.310253 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.304 (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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -607.637630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711228 (E_RNA) where: Base-Base interactions energy: -450.208 where: short stacking energy: -174.686 Base-Backbone interact. energy: -0.000 local terms energy: -157.502538 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -608.448289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.448289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.632124 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.003 local terms energy: -165.007412 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -605.671559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.973480 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.004 local terms energy: -169.716440 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -582.105206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374841 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.051 local terms energy: -154.401936 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -578.096216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.096216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564593 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.001 local terms energy: -157.550771 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -566.400070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137146 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.001 local terms energy: -149.287581 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -50.887 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -571.236116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475006 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.004 local terms energy: -145.388717 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -554.925603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107969 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.006 local terms energy: -144.900236 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -561.799445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980953 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.000 local terms energy: -140.314105 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -540.148436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.148436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.308535 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.013 local terms energy: -144.883942 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -604.115693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.115693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221340 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.241 local terms energy: -157.982488 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.313 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: 358 Temperature: 0.950000 Total energy: -618.107845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.436662 (E_RNA) where: Base-Base interactions energy: -455.481 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.001 local terms energy: -162.955029 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -580.011081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512758 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.000 local terms energy: -151.962612 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -582.318086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997678 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.006 local terms energy: -165.093256 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -572.736530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205850 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.290 local terms energy: -144.853613 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -578.198002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.465755 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.004 local terms energy: -155.060913 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -555.137363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.878050 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.005 local terms energy: -150.941460 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -556.544144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.544144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835319 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.000 local terms energy: -135.534906 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -544.638682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.638682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751959 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.161 local terms energy: -131.833848 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -9.812 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -558.769193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122322 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.332 local terms energy: -146.111615 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -608.173993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.344841 (E_RNA) where: Base-Base interactions energy: -449.724 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.001 local terms energy: -158.619586 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -598.427996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646313 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.000 local terms energy: -156.910914 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.962 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -593.354100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.354100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744184 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.001 local terms energy: -156.542140 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -586.668447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.668447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008105 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -174.148 Base-Backbone interact. energy: -0.001 local terms energy: -148.775848 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -46.831 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -590.756000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.756000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.852798 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.002 local terms energy: -154.707318 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.181 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: 359 Temperature: 1.150000 Total energy: -572.747335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.933300 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.005 local terms energy: -150.580320 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.474 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: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -563.804474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.280235 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.003 local terms energy: -144.814656 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -559.534734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931742 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.196 local terms energy: -136.627545 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.341 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -548.265617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.265617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.515589 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.244 local terms energy: -128.891089 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.905 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -538.963960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.963960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.472833 (E_RNA) where: Base-Base interactions energy: -401.170 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.330 local terms energy: -139.771628 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -614.674321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.674321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.043998 (E_RNA) where: Base-Base interactions energy: -451.146 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.001 local terms energy: -163.896959 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.858 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -607.382673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.382673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.672379 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.015 local terms energy: -166.214710 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -592.049496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340544 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.000 local terms energy: -164.237503 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -49.636 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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -587.308943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715812 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.280 local terms energy: -160.657702 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.875 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -585.111275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.581778 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -170.049 Base-Backbone interact. energy: 0.024 local terms energy: -148.671479 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -560.577819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.577819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.858150 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.125 local terms energy: -144.268445 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -580.668214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026688 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.002 local terms energy: -152.708466 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -557.195907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365713 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.736 local terms energy: -139.652397 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.596 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -540.819029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138449 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.745 local terms energy: -138.438350 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -540.252032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.252032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544994 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.005 local terms energy: -134.515465 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -616.215190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.375961 (E_RNA) where: Base-Base interactions energy: -445.382 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.001 local terms energy: -170.992546 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -604.667716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148635 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.002 local terms energy: -160.555366 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -594.966527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.188278 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.239 local terms energy: -157.930228 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -51.206 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -596.631220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891147 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.010 local terms energy: -161.610139 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -579.297159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745994 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.047 local terms energy: -158.305030 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -568.565331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630983 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.282 local terms energy: -144.623924 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -46.763 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: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -577.262801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.262801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625031 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.014 local terms energy: -149.534400 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -551.354730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.721567 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.281 local terms energy: -147.052472 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -566.713091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239006 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.002 local terms energy: -150.401412 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -544.947440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.947440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567307 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.003 local terms energy: -131.524108 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -612.309619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497045 (E_RNA) where: Base-Base interactions energy: -448.402 where: short stacking energy: -170.222 Base-Backbone interact. energy: 0.038 local terms energy: -164.132580 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.784 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: 362 Temperature: 0.950000 Total energy: -601.240422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371040 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.005 local terms energy: -169.027551 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -48.219 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -603.532419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.532419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.648227 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.001 local terms energy: -159.981939 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.053 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.476685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529773 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.001 local terms energy: -154.029246 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -587.753356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988411 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.001 local terms energy: -162.251935 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.517 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -568.719252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196882 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.004 local terms energy: -151.339131 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -575.624995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.933828 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.019 local terms energy: -147.495637 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -558.237559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520392 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -153.872 Base-Backbone interact. energy: 0.492 local terms energy: -156.049662 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -561.269497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.269497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161709 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.013 local terms energy: -155.077263 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -551.730557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.310115 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.001 local terms energy: -144.204118 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -604.998396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.998396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452122 (E_RNA) where: Base-Base interactions energy: -443.949 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.002 local terms energy: -161.500767 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.937 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -605.927143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.170092 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.003 local terms energy: -163.076984 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -596.548796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.707082 (E_RNA) where: Base-Base interactions energy: -439.061 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.002 local terms energy: -157.644142 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -593.740363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059065 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.001 local terms energy: -158.828032 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -586.296433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588986 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.001 local terms energy: -150.401466 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.465 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -581.854628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896870 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.002 local terms energy: -153.987720 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.201 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -561.177883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.177883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337710 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.003 local terms energy: -138.904694 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -559.844529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624641 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.006 local terms energy: -141.423852 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -545.304525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.726646 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -160.930 Base-Backbone interact. energy: 0.068 local terms energy: -139.312395 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -564.786180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.786180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238649 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.569 local terms energy: -140.839600 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -49.459 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: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -614.258601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.258601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.788649 (E_RNA) where: Base-Base interactions energy: -449.255 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.001 local terms energy: -165.532522 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -608.021638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199505 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.001 local terms energy: -166.514804 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.583 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.524565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849799 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.001 local terms energy: -161.534361 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -592.101669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247922 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.002 local terms energy: -158.646753 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.562 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: 364 Temperature: 1.100000 Total energy: -587.961029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184829 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.018 local terms energy: -160.768567 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -51.058 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: 364 Temperature: 1.150000 Total energy: -567.455428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780142 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.002 local terms energy: -152.397026 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -567.991794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300430 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -165.047 Base-Backbone interact. energy: 0.212 local terms energy: -142.442174 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -567.424317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.713149 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.005 local terms energy: -134.538424 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.449 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -557.970267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.970267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103920 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.157 local terms energy: -152.010093 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.573 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -547.300017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.689167 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.038 local terms energy: -130.384016 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -616.998091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.998091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.483362 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.000 local terms energy: -171.636008 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.445808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689559 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.002 local terms energy: -153.474278 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.578 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -604.673167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331226 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.004 local terms energy: -169.069175 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -595.046931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.046931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287552 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.246 local terms energy: -159.773922 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.828 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -590.419422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847689 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.157 local terms energy: -162.731039 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -568.818715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372195 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.021 local terms energy: -147.659846 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -569.027006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202841 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.007 local terms energy: -148.904837 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -50.361 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -571.741555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.741555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865873 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.000 local terms energy: -150.811435 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -552.725950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.725950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.929385 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.004 local terms energy: -134.164624 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -48.146 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -541.526912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.526912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.784857 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.217 local terms energy: -137.240998 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -606.568807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.568807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688305 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.000 local terms energy: -170.698251 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -51.211 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -607.474422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549504 (E_RNA) where: Base-Base interactions energy: -445.627 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.000 local terms energy: -161.922678 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -583.861081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398250 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.633 local terms energy: -157.164986 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.890 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -590.589025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760144 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.000 local terms energy: -160.733852 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -51.404 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -586.117281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683645 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.173 local terms energy: -163.787761 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.248 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -560.616498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.616498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286967 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.067 local terms energy: -144.638642 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -46.151 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -569.397278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325712 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.220 local terms energy: -155.018896 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -556.771968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.771968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.985045 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.035 local terms energy: -154.729647 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.992 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -552.124704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888438 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.125 local terms energy: -143.097404 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -555.746772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.996096 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.137 local terms energy: -141.457882 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -48.939 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -616.831271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.831271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.903590 (E_RNA) where: Base-Base interactions energy: -454.612 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.000 local terms energy: -162.291353 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -603.743958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.743958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930544 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.001 local terms energy: -169.196772 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -581.916420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.028909 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.619 local terms energy: -151.580360 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -49.607 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -602.470554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546549 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.000 local terms energy: -166.525102 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.825 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -586.253012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536306 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.575 local terms energy: -157.116623 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.350 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -574.795033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.076652 (E_RNA) where: Base-Base interactions energy: -433.484 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.047 local terms energy: -144.799534 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -567.083851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192034 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.003 local terms energy: -147.370121 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -47.486 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -564.272099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.457841 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.123 local terms energy: -152.113178 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.431 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -564.485287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030684 (E_RNA) where: Base-Base interactions energy: -409.963 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.461 local terms energy: -154.607296 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -553.050509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.050509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388665 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.137 local terms energy: -127.232274 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -612.233377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.233377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.773971 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.001 local terms energy: -168.167169 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.519987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747298 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.044 local terms energy: -162.326508 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.712 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -605.054812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.054812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505895 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.001 local terms energy: -164.065501 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -52.497 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -581.803529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040292 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.147 local terms energy: -152.350738 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -591.467800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580376 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -161.456607 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -577.259492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487057 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.001 local terms energy: -155.173280 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.577 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -584.710701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085252 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.005 local terms energy: -151.640665 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -561.185313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698859 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.741 local terms energy: -156.657528 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -567.377911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927801 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.033 local terms energy: -144.685485 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -547.856328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.856328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455475 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.003 local terms energy: -141.720388 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -49.270 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -613.909081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.909081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.963267 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.003 local terms energy: -169.358338 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -602.062003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125025 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.043 local terms energy: -159.810532 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.186 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -598.113226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205811 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.002 local terms energy: -160.560306 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -588.211935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.211935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390752 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.002 local terms energy: -151.095335 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -576.980745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.980745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.279296 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.001 local terms energy: -146.159758 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -581.564346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726293 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.001 local terms energy: -152.790362 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -577.435437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609471 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.002 local terms energy: -144.994591 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -568.490868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.490868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694744 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.290 local terms energy: -148.782319 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -559.695196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961439 (E_RNA) where: Base-Base interactions energy: -402.745 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.010 local terms energy: -157.206644 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -545.893050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.893050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491229 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.085 local terms energy: -141.302451 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -615.564649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.564649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.574189 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.001 local terms energy: -171.256138 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.894 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.870356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.870356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104255 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.209473 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.083 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.844939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.844939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990925 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.001 local terms energy: -160.593108 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.050 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.695062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984092 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.002 local terms energy: -158.394379 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -573.888161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286340 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.045 local terms energy: -145.208059 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -561.179475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446731 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.003 local terms energy: -146.077263 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -48.463 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -581.216205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471045 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -152.952396 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -572.914917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783102 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.423 local terms energy: -158.588552 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -549.069191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743483 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.043 local terms energy: -147.587077 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -556.489098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.489098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.777982 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.094 local terms energy: -147.174083 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.818 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -613.913918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.913918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.028375 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.001 local terms energy: -172.059799 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -604.820222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.820222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921059 (E_RNA) where: Base-Base interactions energy: -443.536 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.123 local terms energy: -161.262314 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.319 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.938229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.938229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958423 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.044 local terms energy: -149.986994 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -590.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787822 (E_RNA) where: Base-Base interactions energy: -442.207 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.001 local terms energy: -148.579417 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.102 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -582.832651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.119874 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.001 local terms energy: -157.284722 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -574.588189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723457 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.002 local terms energy: -161.975609 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -580.379372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474026 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.004 local terms energy: -153.348102 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -570.155880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432969 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.004 local terms energy: -151.751069 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -553.669636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.898553 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -156.498 Base-Backbone interact. energy: 0.849 local terms energy: -145.308698 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -549.795896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.389140 (E_RNA) where: Base-Base interactions energy: -407.626 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.137 local terms energy: -143.006133 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -615.262264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.262264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.500803 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.001 local terms energy: -171.566434 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -51.920 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -600.765665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942552 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.001 local terms energy: -170.056437 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -590.557075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768473 (E_RNA) where: Base-Base interactions energy: -437.549 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -153.218773 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -51.442 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -596.620174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.620174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148405 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -165.487311 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -577.544125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.544125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775429 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.005 local terms energy: -152.435814 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.731 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -579.925483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285958 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -147.754153 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -564.644565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.644565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705349 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.001 local terms energy: -138.532893 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -564.971994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439652 (E_RNA) where: Base-Base interactions energy: -416.785 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.001 local terms energy: -148.675905 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -547.367989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.367989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767900 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.002 local terms energy: -144.848212 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -544.409293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499845 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.003 local terms energy: -142.220088 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -607.667547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.667547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912016 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.002 local terms energy: -169.265944 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.815 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.731501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082211 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -175.671 Base-Backbone interact. energy: -0.003 local terms energy: -162.725559 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -592.848132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.848132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979596 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.001 local terms energy: -162.722585 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.567 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -593.964756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.964756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038686 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.000 local terms energy: -163.085282 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -569.216289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.216289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430091 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.281 local terms energy: -145.247651 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -582.543147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.053047 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.001 local terms energy: -153.745607 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -582.604330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893563 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.080354 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -562.487962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.740870 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.004 local terms energy: -137.032156 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.276 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: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -543.384633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.384633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063746 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.133 local terms energy: -127.921022 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -544.563303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.563303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688656 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.047 local terms energy: -141.269084 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.833680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.147035 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -173.930 Base-Backbone interact. energy: -0.001 local terms energy: -169.882998 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -51.793 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -607.400296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.400296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956826 (E_RNA) where: Base-Base interactions energy: -441.977 where: short stacking energy: -176.018 Base-Backbone interact. energy: -0.008 local terms energy: -165.971365 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -50.121 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -599.530128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643740 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.043 local terms energy: -163.402487 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -593.866429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.866429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919568 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -161.838302 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -567.346070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.346070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655349 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.017 local terms energy: -148.593108 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -588.887126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.179927 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.291 local terms energy: -158.291047 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -565.947665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.947665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.202588 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.014 local terms energy: -144.225849 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -565.214252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.517374 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.000 local terms energy: -147.887971 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.015 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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -555.175128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640953 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.150 local terms energy: -145.698441 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -549.550241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625348 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.135 local terms energy: -131.373853 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -48.497 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -596.565015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756864 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.653 local terms energy: -160.857353 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.235 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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -612.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.074508 (E_RNA) where: Base-Base interactions energy: -447.673 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.044 local terms energy: -165.357649 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -603.273825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423477 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.001 local terms energy: -160.792489 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -579.508367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725795 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.002 local terms energy: -149.238837 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -566.889252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038978 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.250 local terms energy: -143.048775 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -573.754031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.754031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594745 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.007 local terms energy: -151.364862 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -575.717425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.717425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034898 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.056 local terms energy: -146.536061 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -48.521 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -559.029659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.029659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526334 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.005 local terms energy: -138.492243 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -555.905160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.905160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402511 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.002 local terms energy: -143.542634 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -541.083644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.302885 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.137 local terms energy: -137.933147 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -45.351 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -606.766654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014253 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -164.124015 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -48.830 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -603.833811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123437 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.001 local terms energy: -164.160818 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -596.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466897 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.003 local terms energy: -160.881575 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -48.327 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -585.956494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247803 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.001 local terms energy: -157.506394 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -575.011484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.011484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345444 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.220 local terms energy: -151.773345 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.906 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: 376 Temperature: 1.150000 Total energy: -569.291094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496330 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.018 local terms energy: -152.990931 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -565.768284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.768284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960232 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.007 local terms energy: -148.365538 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.061 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -565.741216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903150 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.000 local terms energy: -144.386923 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -51.159 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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -551.435896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.435896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681888 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.009 local terms energy: -134.331557 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -48.191 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -542.211057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.781009 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.579 local terms energy: -141.742892 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -48.124 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: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -603.533958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803600 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.001 local terms energy: -162.514732 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.365121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.365121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749693 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.017 local terms energy: -164.041796 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.550 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.321292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549779 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.000 local terms energy: -168.090030 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -591.730638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034634 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.002 local terms energy: -163.936676 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -580.904870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220692 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.041 local terms energy: -157.417289 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -47.802 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: 377 Temperature: 1.150000 Total energy: -565.298045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.298045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536860 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.004 local terms energy: -141.856174 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -566.135703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713685 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -160.533 Base-Backbone interact. energy: 0.983 local terms energy: -148.316093 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -563.254250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442792 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.344 local terms energy: -142.465206 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -582.091123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.091123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.414314 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.176 local terms energy: -156.517319 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.257 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -543.052713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167272 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.011 local terms energy: -138.550375 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.929 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.311048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527906 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.045 local terms energy: -160.489764 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.755 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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -597.534683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.534683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899039 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.031 local terms energy: -160.966563 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -596.895017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.022576 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.006 local terms energy: -158.357524 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.507 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -601.519007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653895 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.001 local terms energy: -161.121277 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.749 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -583.321851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639654 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.173 local terms energy: -153.799788 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -564.894397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.894397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613693 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.013 local terms energy: -154.989920 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -554.734887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.348873 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.045 local terms energy: -144.162324 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -51.352 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -568.464064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.464064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123262 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.004 local terms energy: -152.593245 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -552.774526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943808 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.024 local terms energy: -132.478230 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -556.668560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.668560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202102 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.001 local terms energy: -136.789582 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -617.982305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.982305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.222344 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.001 local terms energy: -171.044711 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -596.086677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.086677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449188 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.002 local terms energy: -158.888594 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -593.576943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.576943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663522 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.008 local terms energy: -164.570891 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -49.664 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -588.631196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852800 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.001 local terms energy: -152.460007 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.624 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -583.003507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618183 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.002 local terms energy: -153.252332 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -566.842728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095526 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.026 local terms energy: -142.656218 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -561.429192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.429192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.711384 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.290 local terms energy: -147.190663 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -556.327507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.327507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582958 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.294 local terms energy: -145.101988 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -549.886725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.886725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233168 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.142 local terms energy: -129.714297 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.663 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -548.095215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.095215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.484277 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.160 local terms energy: -148.189725 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -611.269899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.269899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584880 (E_RNA) where: Base-Base interactions energy: -451.572 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.002 local terms energy: -160.011113 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -594.623872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831464 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.238 local terms energy: -160.586157 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.080 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -600.946888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.053167 (E_RNA) where: Base-Base interactions energy: -445.949 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.000 local terms energy: -155.103595 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -588.564414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688205 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.003 local terms energy: -152.552735 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -583.569314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769581 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.005 local terms energy: -161.609498 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -51.638 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -567.261234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608687 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.172 local terms energy: -154.454443 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -571.649299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886030 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.002 local terms energy: -142.432878 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -556.048412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607723 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -163.922 Base-Backbone interact. energy: 0.333 local terms energy: -133.925374 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -556.721660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046541 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.019 local terms energy: -151.076442 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -540.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.168689 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.106 local terms energy: -132.746351 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -609.288101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.288101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678852 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.001 local terms energy: -168.097878 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -612.240104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.240104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.547118 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.076 local terms energy: -166.126008 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.349061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.456543 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.026 local terms energy: -158.480840 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.912 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -590.569753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.833117 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.000 local terms energy: -160.285182 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -49.737 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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.922113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.922113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.074256 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.007 local terms energy: -132.075338 where: bonds (distance) C4'-P energy: -5.695 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -50.887 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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -556.692116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.803902 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.001 local terms energy: -138.001917 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -580.214493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348367 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.005 local terms energy: -146.899554 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -47.348 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: 381 Temperature: 1.250000 Total energy: -551.776024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678718 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -148.000153 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -553.150636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595982 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.241 local terms energy: -142.938890 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -546.228792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.228792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903585 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.000 local terms energy: -147.957154 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -616.172417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.172417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.439549 (E_RNA) where: Base-Base interactions energy: -450.684 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.001 local terms energy: -165.754875 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -609.398061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.398061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.671954 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.000 local terms energy: -168.312310 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.956 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: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -588.781471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146431 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.001 local terms energy: -153.894228 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -587.157486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.208938 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.003 local terms energy: -159.399280 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.371 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -574.933356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247643 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.001 local terms energy: -148.575706 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.087 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -580.489753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788482 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.003 local terms energy: -156.248981 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -568.357661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.612048 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.282 local terms energy: -149.527436 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.105 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -565.050826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730160 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.239 local terms energy: -146.348279 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -553.630067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.630067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714281 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.001 local terms energy: -143.753625 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -555.520620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.520620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626862 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -163.699 Base-Backbone interact. energy: 0.823 local terms energy: -138.915194 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -616.133405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.133405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.430869 (E_RNA) where: Base-Base interactions energy: -444.261 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.239 local terms energy: -171.931082 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -53.150 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: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -604.887080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.887080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999608 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.004 local terms energy: -156.613852 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.264007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975704 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.002 local terms energy: -154.407785 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -49.736 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -584.772114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020149 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.002 local terms energy: -155.492995 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.048 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -581.018400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113960 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.001 local terms energy: -159.947202 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -571.679667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857450 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.216 local terms energy: -145.082793 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -569.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312600 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.001 local terms energy: -140.649558 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -575.992127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458581 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.001 local terms energy: -150.882831 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.946 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: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -553.344948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673668 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.046 local terms energy: -132.421795 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -47.137 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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -554.623885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969239 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.008 local terms energy: -140.006886 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -613.013522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.013522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.211389 (E_RNA) where: Base-Base interactions energy: -443.826 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.156 local terms energy: -169.228991 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.269 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -592.338446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982291 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.632 local terms energy: -150.576846 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.352 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -599.322930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640496 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.575 local terms energy: -164.150344 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.168 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.918076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.918076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140089 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.017 local terms energy: -156.006190 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -586.763207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033130 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.001 local terms energy: -152.960020 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.127 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -584.507017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946590 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.128 local terms energy: -159.449085 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -576.036769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420620 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.001 local terms energy: -154.334263 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.200 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -577.322163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.322163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421533 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -146.063371 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.759 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: 384 Temperature: 1.300000 Total energy: -555.615910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261945 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.004 local terms energy: -139.338991 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -542.831519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430806 (E_RNA) where: Base-Base interactions energy: -413.612 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.013 local terms energy: -129.805825 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -45.352 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: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.674738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921201 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.001 local terms energy: -166.092509 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -598.430103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.430103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592392 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.007 local terms energy: -158.299967 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.092 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -586.595388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.595388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859482 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.017 local terms energy: -159.665721 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -588.249432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.249432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.555938 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.001 local terms energy: -155.449125 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.360 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: 385 Temperature: 1.100000 Total energy: -576.389761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.389761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814837 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.016 local terms energy: -157.275213 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -588.676276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.759077 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.002 local terms energy: -154.027367 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -552.697759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.927388 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.004 local terms energy: -135.409126 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -561.075424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.075424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238102 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.009 local terms energy: -145.194835 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -567.754646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844435 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.041 local terms energy: -145.159379 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -49.907 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -541.746127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.746127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202302 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.592 local terms energy: -147.129645 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -50.657 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -610.352807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.680692 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.157 local terms energy: -162.589453 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -599.626406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.796669 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.001 local terms energy: -156.174317 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -45.802 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -597.214063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.383277 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.157 local terms energy: -163.295570 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -583.893374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.893374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236239 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.046 local terms energy: -154.634347 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -581.735339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102314 (E_RNA) where: Base-Base interactions energy: -421.328 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.000 local terms energy: -160.773819 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.119 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.680168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.680168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928996 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.056 local terms energy: -147.661139 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.941 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -565.216901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278897 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -160.548 Base-Backbone interact. energy: 0.100 local terms energy: -143.991102 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -52.709 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -555.465631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.314155 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.007 local terms energy: -145.055437 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -535.206868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.206868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.316210 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.214 local terms energy: -133.739468 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 1.109 (S_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: 386 Temperature: 1.350000 Total energy: -559.717492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274159 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.004 local terms energy: -139.795610 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -607.101679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.101679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.217339 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.642890 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.450 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -606.555312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.555312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789657 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.002 local terms energy: -160.612377 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.058 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -587.955101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204970 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.001 local terms energy: -146.284990 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -49.836 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.774565 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.001 local terms energy: -155.381400 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -567.446122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052350 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.001 local terms energy: -140.836842 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -48.141 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -567.624409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917405 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.036 local terms energy: -151.698403 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -559.278661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.278661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846756 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.005 local terms energy: -144.964953 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -570.246110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.489352 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.001 local terms energy: -148.805453 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.413 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: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -562.767185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245581 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.002 local terms energy: -150.230950 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.513 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: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -555.389472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746095 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.168 local terms energy: -133.128474 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -47.944 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -607.206910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.206910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.385712 (E_RNA) where: Base-Base interactions energy: -447.736 where: short stacking energy: -174.923 Base-Backbone interact. energy: -0.042 local terms energy: -159.606891 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -594.886848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072555 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.002 local terms energy: -158.732370 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -599.883675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995463 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.148 local terms energy: -155.809587 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -52.373 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -581.509642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622811 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.000 local terms energy: -160.057191 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.807 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: 388 Temperature: 1.100000 Total energy: -585.543766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691298 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.004 local terms energy: -144.335460 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.062 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -575.621516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.805595 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.015 local terms energy: -156.386775 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -561.299006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703918 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.004 local terms energy: -142.667888 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -565.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868723 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.006 local terms energy: -141.179468 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.416 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -560.395838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643695 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.043 local terms energy: -152.001271 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -553.749776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293929 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -160.753 Base-Backbone interact. energy: 0.229 local terms energy: -144.744314 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -49.949 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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -614.209907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.209907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.493024 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.002 local terms energy: -170.795948 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -50.395 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.122133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.122133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.323914 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.000 local terms energy: -166.073808 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -590.910105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.910105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043728 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.001 local terms energy: -155.250517 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.516 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: 389 Temperature: 1.050000 Total energy: -583.839612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.134693 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.541496 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.220854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.220854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780818 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.215 local terms energy: -154.459846 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -575.280798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.280798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780193 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.002 local terms energy: -149.862379 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -576.640269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882344 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.003 local terms energy: -153.715746 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.781 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -573.531845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909004 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.157 local terms energy: -150.805498 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -563.342528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520959 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.240 local terms energy: -150.285195 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -45.930 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -553.418705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.418705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697270 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.001 local terms energy: -143.056921 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.242 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -605.464287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632383 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -175.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.402770 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -52.171 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: 390 Temperature: 0.950000 Total energy: -617.575250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.575250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.781120 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.000 local terms energy: -170.797852 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -51.508 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: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -603.567914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681099 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.000 local terms energy: -164.934929 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.171 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -590.991353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284332 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.001 local terms energy: -160.939712 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.298 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -578.113266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.113266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.357246 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.013 local terms energy: -151.874501 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -565.976813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348451 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.035 local terms energy: -151.082252 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -570.089537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805837 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.004 local terms energy: -152.772716 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.184 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -563.924847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.924847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.173030 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.255 local terms energy: -144.731143 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.881 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: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -571.155986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251999 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.002 local terms energy: -146.711816 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.977 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -533.994114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.994114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.970038 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.003 local terms energy: -139.371286 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -606.062660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.062660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524821 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.001 local terms energy: -167.349190 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -601.985197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331639 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.001 local terms energy: -153.206708 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.592 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.921344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.921344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.378568 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.001 local terms energy: -160.429229 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.123 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -582.934541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464643 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.002 local terms energy: -153.623098 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -580.905277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.905277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.010449 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.281 local terms energy: -144.046017 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -49.698 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: 391 Temperature: 1.150000 Total energy: -580.727811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.727811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963927 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.001 local terms energy: -139.911392 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -560.055535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.055535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.468039 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.641 local terms energy: -149.808926 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -560.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.530776 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.037 local terms energy: -145.223946 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -566.647578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.852443 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.007 local terms energy: -146.614762 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -543.263954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773612 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.004 local terms energy: -132.723097 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -48.998 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.616631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636890 (E_RNA) where: Base-Base interactions energy: -449.526 where: short stacking energy: -176.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.110241 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -603.591792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237755 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.001 local terms energy: -162.250875 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -52.239 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -598.722282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773220 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -166.703100 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.140971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224349 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.003 local terms energy: -156.123428 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -588.076899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135352 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.001 local terms energy: -160.120561 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -571.425486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.425486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750507 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.001 local terms energy: -151.717071 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -573.770439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163770 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.042 local terms energy: -158.675796 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -550.166741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.166741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004396 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.198 local terms energy: -139.322482 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.812 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -566.136891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.136891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591822 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -149.089709 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -554.795546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.795546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626841 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.000 local terms energy: -143.273746 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -613.820259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.820259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.189916 (E_RNA) where: Base-Base interactions energy: -455.301 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.001 local terms energy: -158.888749 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.134245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634793 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.006 local terms energy: -167.145666 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -592.842041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115689 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.001 local terms energy: -153.110727 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -596.311864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448424 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -163.092980 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -585.834092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.834092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212096 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.007 local terms energy: -155.126631 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.965 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.523210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717999 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.001 local terms energy: -157.031811 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -562.794024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318974 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -165.915 Base-Backbone interact. energy: 0.119 local terms energy: -135.867319 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -49.157 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: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -557.956544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.285783 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -153.961 Base-Backbone interact. energy: 0.645 local terms energy: -154.243799 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -50.391 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -551.975322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521421 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.008 local terms energy: -139.904394 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -535.528656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.528656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813617 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.002 local terms energy: -129.094686 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.787 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -612.974232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.974232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.104970 (E_RNA) where: Base-Base interactions energy: -446.124 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.001 local terms energy: -166.979484 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -613.561657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.561657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.576005 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.001 local terms energy: -173.765427 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -52.561 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -589.884526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.884526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073661 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.002 local terms energy: -159.663093 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -591.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595483 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.000 local terms energy: -160.385135 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -575.804620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403890 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.001 local terms energy: -140.499708 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -571.192062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758446 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.168 local terms energy: -148.976028 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -569.437998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.437998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590858 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.002 local terms energy: -141.817336 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -565.985344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589727 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.000 local terms energy: -141.729979 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -544.645227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.645227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.397623 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.004 local terms energy: -138.054178 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -548.144384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481760 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.026 local terms energy: -138.695237 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -46.941 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -619.160038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.160038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.239328 (E_RNA) where: Base-Base interactions energy: -448.762 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.001 local terms energy: -170.476308 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -52.043 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: 395 Temperature: 0.950000 Total energy: -602.730934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806596 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.000 local terms energy: -164.082980 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -591.013149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110694 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.000 local terms energy: -156.985373 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -595.430480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523032 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -157.176745 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -586.759954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090999 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.003 local terms energy: -165.082826 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.510524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920424 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.003 local terms energy: -139.732379 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -47.419 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: 395 Temperature: 1.200000 Total energy: -550.502659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249400 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.598 local terms energy: -137.439997 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -46.158 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: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -554.986627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299586 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.042 local terms energy: -141.882327 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -549.766468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.766468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.593141 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -162.654 Base-Backbone interact. energy: 0.102 local terms energy: -125.486770 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -48.385 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -546.562351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814416 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.037 local terms energy: -133.265995 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -47.989 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -609.616883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747536 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.001 local terms energy: -171.383184 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -610.447311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.447311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.587094 (E_RNA) where: Base-Base interactions energy: -447.975 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.001 local terms energy: -162.611022 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.953592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.953592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372937 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.632610 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -581.194318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.895308 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.243 local terms energy: -152.721679 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -585.188034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.188034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511099 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.009 local terms energy: -163.144067 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -578.745407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.745407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034459 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.003 local terms energy: -142.669593 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -557.308038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396564 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.001 local terms energy: -145.510844 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -46.067 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -551.184639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408147 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.063 local terms energy: -130.977845 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -537.475865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.475865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.789423 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.006 local terms energy: -132.598783 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -555.218441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681087 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.003 local terms energy: -139.546445 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -608.823290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.823290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998141 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.002 local terms energy: -169.210084 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.867074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.006267 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.075 local terms energy: -166.630131 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.977 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: 397 Temperature: 1.000000 Total energy: -601.183500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411629 (E_RNA) where: Base-Base interactions energy: -452.029 where: short stacking energy: -175.385 Base-Backbone interact. energy: -0.001 local terms energy: -149.382189 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -589.538469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725521 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.001 local terms energy: -153.568700 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -587.338284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546261 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -169.299 Base-Backbone interact. energy: 0.637 local terms energy: -155.248469 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -583.373259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596595 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.004 local terms energy: -164.679153 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -565.045893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218218 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.003 local terms energy: -138.387234 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -45.141 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -557.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364592 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.139 local terms energy: -146.789681 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -544.560965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.560965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.737578 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.002 local terms energy: -136.288796 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -541.391759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858525 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.043 local terms energy: -132.466095 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -47.920 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -617.054275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.054275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.314732 (E_RNA) where: Base-Base interactions energy: -455.827 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.004 local terms energy: -163.011191 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -603.238753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.344511 (E_RNA) where: Base-Base interactions energy: -448.029 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.001 local terms energy: -155.315032 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -594.825262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.825262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098807 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.033 local terms energy: -166.249846 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -594.137994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378244 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.001 local terms energy: -165.758856 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.810 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -578.032979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232093 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.024 local terms energy: -152.338178 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -575.178358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421308 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.002 local terms energy: -152.020236 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -572.244122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573539 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -142.360970 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.238 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -561.983369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162501 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.003 local terms energy: -143.386465 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -544.228504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.228504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454785 (E_RNA) where: Base-Base interactions energy: -407.496 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.000 local terms energy: -136.958115 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -47.242 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: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -543.979883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240464 (E_RNA) where: Base-Base interactions energy: -408.171 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.287 local terms energy: -135.782668 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -619.090544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.090544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.151536 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -176.710 Base-Backbone interact. energy: -0.000 local terms energy: -168.255040 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.783 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -602.235627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469917 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.014 local terms energy: -161.840656 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -601.384806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.439508 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.003 local terms energy: -161.066000 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.805 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -593.340223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471640 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.000 local terms energy: -169.047352 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -583.021551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.021551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293065 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.001 local terms energy: -156.247194 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.733 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: 399 Temperature: 1.150000 Total energy: -574.721413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048267 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.001 local terms energy: -156.327692 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -572.238882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586695 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.002 local terms energy: -152.989977 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.805 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -542.599357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.599357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.635215 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.038 local terms energy: -131.001627 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -549.274004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.772701 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.013 local terms energy: -140.500619 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -46.989 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -531.689879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.689879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153586 (E_RNA) where: Base-Base interactions energy: -396.358 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.164 local terms energy: -135.630780 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -44.385 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: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -614.370972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.370972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731760 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.000 local terms energy: -170.073005 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -598.804080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122790 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.006 local terms energy: -163.549318 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -602.369766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540537 (E_RNA) where: Base-Base interactions energy: -443.903 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.000 local terms energy: -158.812672 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -594.512015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900194 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.002 local terms energy: -163.562122 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -585.978658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420366 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.124 local terms energy: -154.541916 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -564.841826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.841826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927601 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.012 local terms energy: -132.439018 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -561.885170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.885170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205433 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.003 local terms energy: -141.499378 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -547.324696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443541 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.197 local terms energy: -140.423103 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -545.082529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.082529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198276 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.118 local terms energy: -142.823124 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -45.958 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -558.367984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015899 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.001 local terms energy: -143.240608 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -617.789110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.789110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.184775 (E_RNA) where: Base-Base interactions energy: -447.230 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.157 local terms energy: -170.886317 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -609.604899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804315 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.157 local terms energy: -169.326933 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -51.661 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -613.778345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.778345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.107946 (E_RNA) where: Base-Base interactions energy: -448.081 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.122 local terms energy: -165.904336 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -593.389497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881561 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.003 local terms energy: -164.841947 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.594 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -580.378252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886293 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.005 local terms energy: -148.525724 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -578.119494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.119494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541736 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.003 local terms energy: -146.419265 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.970 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -566.833187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.295234 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.004 local terms energy: -146.285780 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -543.224962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832915 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.001 local terms energy: -136.921090 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -522.991963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212456 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.339 local terms energy: -123.618046 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -556.964219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248356 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.002 local terms energy: -146.262655 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.278 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -608.324366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.492506 (E_RNA) where: Base-Base interactions energy: -449.992 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.003 local terms energy: -158.497730 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -599.833272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.833272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196798 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.005 local terms energy: -158.232696 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -597.380202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.700958 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.157 local terms energy: -168.953563 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -593.522805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.522805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634811 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.394 local terms energy: -162.680983 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.805 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -580.842051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.842051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058814 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.001 local terms energy: -149.201727 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -48.731 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -571.684202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310438 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.041 local terms energy: -154.569743 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -579.488791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.488791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616774 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.004 local terms energy: -162.213806 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.440 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: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -545.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311183 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.006 local terms energy: -136.740459 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -45.797 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -555.995604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276662 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.001 local terms energy: -142.301269 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -48.418 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -526.763332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.346067 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -148.895 Base-Backbone interact. energy: 0.990 local terms energy: -133.044194 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -47.373 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -609.957308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.957308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425441 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.075 local terms energy: -164.635597 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -52.095 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: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -605.363590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.363590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.684637 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.001 local terms energy: -162.898639 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -598.961370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.239513 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.002 local terms energy: -163.326540 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.229 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: 403 Temperature: 1.050000 Total energy: -586.541603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631939 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.004 local terms energy: -157.247271 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -582.275157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645364 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.001 local terms energy: -157.897800 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.074 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -583.570003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919919 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.034 local terms energy: -158.767557 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.286 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -573.957651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471917 (E_RNA) where: Base-Base interactions energy: -421.189 where: short stacking energy: -160.637 Base-Backbone interact. energy: 0.827 local terms energy: -154.109136 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -562.720339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103451 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.002 local terms energy: -149.842022 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.396 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: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -541.807685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.807685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.051442 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.159 local terms energy: -138.091021 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -46.086 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -527.465584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.465584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.096062 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.209 local terms energy: -128.192515 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -46.518 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -612.549364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.549364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.655652 (E_RNA) where: Base-Base interactions energy: -443.249 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.033 local terms energy: -169.372950 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.494 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -601.508196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781293 (E_RNA) where: Base-Base interactions energy: -447.393 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.000 local terms energy: -154.731378 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -604.319811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615924 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.002 local terms energy: -166.253748 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -53.197 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -588.127187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.127187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292749 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.001 local terms energy: -150.498692 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.054375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.054375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.370695 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.002 local terms energy: -155.633490 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -50.319 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -577.821220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.821220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891102 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.001 local terms energy: -137.171955 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.175641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482439 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.004 local terms energy: -149.820615 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -46.968 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -565.930275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113606 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.004 local terms energy: -149.697998 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.979 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -542.455061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.455061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.314246 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.002 local terms energy: -136.849142 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -526.039313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.039313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868357 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.214 local terms energy: -133.166339 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -614.295798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.295798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547053 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.043 local terms energy: -173.969993 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -607.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.676593 (E_RNA) where: Base-Base interactions energy: -449.042 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.001 local terms energy: -158.866373 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -602.154302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445581 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.002 local terms energy: -165.002413 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.285 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: 405 Temperature: 1.050000 Total energy: -587.362058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.362058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714112 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.006 local terms energy: -156.162518 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -588.820482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036209 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.000 local terms energy: -157.317351 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -576.512175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.512175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.046042 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.123 local terms energy: -157.183405 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.759 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -566.506119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.770830 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.002 local terms energy: -142.662686 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -566.354389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.467472 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.011 local terms energy: -144.794694 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -51.247 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -543.227180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.227180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.688978 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.038 local terms energy: -141.560887 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -46.294 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: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -540.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.741353 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.369 local terms energy: -128.743396 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -602.856130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.856130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936980 (E_RNA) where: Base-Base interactions energy: -442.846 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.003 local terms energy: -160.087998 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.346354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.346354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.755576 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.003 local terms energy: -169.290366 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -53.532 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -591.221777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.670858 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.004 local terms energy: -162.161723 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.496 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -594.320079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503285 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.122 local terms energy: -157.091574 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.183 (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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -579.627774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870907 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.005 local terms energy: -145.287126 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -577.367000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.650288 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.042 local terms energy: -157.060083 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -587.332634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.565709 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.004 local terms energy: -152.646881 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.162 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -566.763163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.763163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426632 (E_RNA) where: Base-Base interactions energy: -417.920 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.002 local terms energy: -151.307036 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -546.442413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959708 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.003 local terms energy: -143.249912 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -554.209463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.209463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444289 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.003 local terms energy: -147.055941 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.018 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.201268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.201268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249181 (E_RNA) where: Base-Base interactions energy: -452.722 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.042 local terms energy: -157.485931 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.892 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -613.614985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.614985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.822167 (E_RNA) where: Base-Base interactions energy: -451.847 where: short stacking energy: -176.423 Base-Backbone interact. energy: -0.003 local terms energy: -161.973153 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.990 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: 407 Temperature: 1.000000 Total energy: -590.272813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.741038 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.295 local terms energy: -158.961014 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -598.744892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176662 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.003 local terms energy: -165.161127 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -580.666357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199690 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.001 local terms energy: -163.520562 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -579.846319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.846319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228591 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.010 local terms energy: -151.809062 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.786 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -578.876548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.300702 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.000 local terms energy: -151.001910 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -566.032186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.214367 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.213 local terms energy: -142.565722 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -552.731388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689651 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.012 local terms energy: -147.272149 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -536.355628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.355628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.635268 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.075 local terms energy: -132.810349 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -45.379 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -609.733068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.733068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773426 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.002 local terms energy: -163.509737 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -602.888594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.888594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.181081 (E_RNA) where: Base-Base interactions energy: -451.419 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.122 local terms energy: -151.639974 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.600 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -594.532913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.584299 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.002 local terms energy: -161.246654 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -598.114184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.558855 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.007 local terms energy: -162.375945 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.926 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -581.521525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778750 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.001 local terms energy: -158.281090 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.557 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -578.976750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100369 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.002 local terms energy: -144.218613 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -48.268 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -576.711890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993000 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.003 local terms energy: -150.908414 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -573.922047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023600 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.592 local terms energy: -155.965797 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.743 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -552.736990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828848 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.002 local terms energy: -146.769915 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 1.092 (S_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: 408 Temperature: 1.350000 Total energy: -548.524210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.665782 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.001 local terms energy: -135.415642 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.270136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.270136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423850 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.006 local terms energy: -171.838035 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -606.113426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.363211 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.001 local terms energy: -163.473166 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -600.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409627 (E_RNA) where: Base-Base interactions energy: -443.126 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.004 local terms energy: -157.279600 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.115 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -589.372359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725159 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.000 local terms energy: -156.174247 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.404 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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -583.320475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.517111 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.000 local terms energy: -153.063966 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -587.356213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929304 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.002 local terms energy: -162.030201 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -570.365793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.365793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.751027 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.043 local terms energy: -147.835824 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -571.605403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.605403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105897 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.001 local terms energy: -153.308924 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -543.694229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.897175 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.027 local terms energy: -131.252725 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -47.689 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -532.509753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045379 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.049 local terms energy: -136.064583 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -614.654963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.654963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.790119 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.001 local terms energy: -170.518468 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.459 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -599.808879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.103949 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.005 local terms energy: -170.235726 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.418 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -594.482437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.685229 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.001 local terms energy: -159.081520 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -596.419595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780034 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.003 local terms energy: -164.526099 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -591.798146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015417 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.042 local terms energy: -159.780357 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -584.687541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819231 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.003 local terms energy: -151.084408 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.581 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -582.120241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.623569 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.001 local terms energy: -157.239474 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.682 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -553.857301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.434605 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.242 local terms energy: -154.623016 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -549.661293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.661293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092411 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.001 local terms energy: -144.383670 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -543.337280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.848658 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.013 local terms energy: -144.182858 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -611.550246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.550246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.719578 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -174.717 Base-Backbone interact. energy: -0.000 local terms energy: -164.609263 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -601.672972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.971739 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.042 local terms energy: -168.848700 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -595.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.855850 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.001 local terms energy: -158.716876 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -51.852 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -594.444860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649213 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.122 local terms energy: -158.915943 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.399 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: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -589.513637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.814786 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.064 local terms energy: -161.338200 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -577.474581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.553874 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.001 local terms energy: -153.772793 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -577.634009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812860 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.122 local terms energy: -140.329069 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -550.642514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726225 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.004 local terms energy: -133.526927 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -549.038235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446547 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.240 local terms energy: -139.797336 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -47.165 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -537.060602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.377025 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.017 local terms energy: -137.151643 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.260945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681945 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.156 local terms energy: -167.086335 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.179 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.098849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644425 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.002 local terms energy: -166.012074 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.683 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -598.360692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.527306 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.001 local terms energy: -160.116053 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -601.667578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782353 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.001 local terms energy: -165.728472 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -590.220703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.220703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517038 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.000 local terms energy: -159.400756 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.393 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: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -586.059882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.059882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606602 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.001 local terms energy: -160.913947 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.126 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: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -561.938945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198142 (E_RNA) where: Base-Base interactions energy: -423.564 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.002 local terms energy: -141.496397 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -579.176786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802236 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.042 local terms energy: -145.650287 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -47.375 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: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -544.141078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437971 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.182 local terms energy: -142.889566 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -546.964890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.306631 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.002 local terms energy: -132.550806 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.878 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -604.864220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960171 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.005 local terms energy: -160.423438 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.094 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: 413 Temperature: 0.950000 Total energy: -607.938383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.938383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182302 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.004 local terms energy: -160.192563 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -50.310 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.502628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672764 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.046 local terms energy: -156.261864 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -593.821716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.821716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164385 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.630 local terms energy: -167.650268 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -589.624030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863782 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.008 local terms energy: -153.509799 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.559 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -580.584215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024067 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.245 local terms energy: -157.763349 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -575.098402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319932 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.002 local terms energy: -149.556021 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.420 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -558.042070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.042070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247676 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.002 local terms energy: -141.769508 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -570.548346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735408 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.003 local terms energy: -144.416142 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.556 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -549.347345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785869 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.011 local terms energy: -148.265089 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.820 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -609.702535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.702535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.825498 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.001 local terms energy: -168.492468 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -52.170 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: 414 Temperature: 0.950000 Total energy: -607.590472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.590472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.684252 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -162.090577 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -52.234 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -601.511320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.743482 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.296 local terms energy: -167.890362 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.512519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.761745 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -170.095 Base-Backbone interact. energy: 0.035 local terms energy: -150.574609 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -580.718769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.921604 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.005 local terms energy: -160.058397 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -578.704651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100289 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.008 local terms energy: -150.283011 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -574.301984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566927 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.006 local terms energy: -142.594435 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -564.877359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110416 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.038 local terms energy: -142.427894 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -564.231732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045441 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.004 local terms energy: -143.717922 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -556.461400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.544128 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.002 local terms energy: -134.024760 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.567 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -612.135634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.135634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.433704 (E_RNA) where: Base-Base interactions energy: -442.670 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.004 local terms energy: -169.759871 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -602.521992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.521992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816558 (E_RNA) where: Base-Base interactions energy: -449.376 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.439694 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.389 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -598.972908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.242227 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.576 local terms energy: -163.584260 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -590.155420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601694 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.110 local terms energy: -156.648475 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -46.710 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -575.954710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190512 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.003 local terms energy: -149.981228 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -580.239159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.239159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284689 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.006 local terms energy: -154.568393 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -570.215878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400748 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.004 local terms energy: -141.339733 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -568.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699574 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.005 local terms energy: -152.616552 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.165 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -560.472360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161772 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.007 local terms energy: -137.950896 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -553.590837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.287024 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.000 local terms energy: -146.921673 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -613.403402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.529199 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.000 local terms energy: -174.186664 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.870 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -604.020301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.020301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227088 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.530476 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -50.945 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -603.139651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.139651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.258901 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.009 local terms energy: -158.271389 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -600.614724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.692157 (E_RNA) where: Base-Base interactions energy: -446.743 where: short stacking energy: -173.233 Base-Backbone interact. energy: -0.002 local terms energy: -153.946580 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -591.446597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706034 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.002 local terms energy: -156.797819 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -573.353682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649855 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.001 local terms energy: -152.980137 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -582.867073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.099827 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.022 local terms energy: -153.650263 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.164 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -558.029819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.029819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.532430 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -156.407 Base-Backbone interact. energy: 0.181 local terms energy: -150.664800 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -553.452406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.452406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809212 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.002 local terms energy: -133.870307 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -48.019 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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -543.122924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.122924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579037 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.001 local terms energy: -138.534303 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -47.800 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -612.195072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.195072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.443400 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.001 local terms energy: -169.034828 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.970 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -598.731390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.935326 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.001 local terms energy: -155.536862 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -46.900 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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -591.936369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333520 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.003 local terms energy: -155.008946 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -595.309097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536945 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -170.897 Base-Backbone interact. energy: 1.320 local terms energy: -161.606891 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -592.080453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.080453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363515 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.165 local terms energy: -160.958463 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -584.257163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025795 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.620 local terms energy: -151.082245 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -567.531334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162897 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.001 local terms energy: -148.088370 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -557.571898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.571898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087063 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.000 local terms energy: -141.535925 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -537.650013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.167029 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.088 local terms energy: -136.283797 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -555.257291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.257291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436075 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.004 local terms energy: -144.082214 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.118 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.490983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702586 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.280 local terms energy: -170.063350 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -604.831510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085284 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -175.646 Base-Backbone interact. energy: -0.001 local terms energy: -163.617601 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -602.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941242 (E_RNA) where: Base-Base interactions energy: -449.612 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.006 local terms energy: -153.322518 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -588.987077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029047 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.000 local terms energy: -157.952056 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -48.959 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -587.893383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.031049 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.001 local terms energy: -154.725953 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -573.946218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.706002 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.126 local terms energy: -153.837149 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.269 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -582.521092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671882 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.001 local terms energy: -156.399922 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -561.362215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644551 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.281 local terms energy: -148.637171 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -46.295 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -556.672223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004941 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.160 local terms energy: -142.831045 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -525.692902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.692902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.445501 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.014 local terms energy: -128.840190 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.548690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.766784 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -176.407 Base-Backbone interact. energy: -0.004 local terms energy: -165.504158 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.516 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.864442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.017237 (E_RNA) where: Base-Base interactions energy: -443.266 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.001 local terms energy: -161.750529 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -48.956 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -597.348855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348855 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.013 local terms energy: -158.365363 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -594.678670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044062 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.011 local terms energy: -159.868357 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -575.903888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008998 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.004 local terms energy: -142.303447 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -49.770 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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -582.729549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.729549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827305 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.002 local terms energy: -147.873482 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.329 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -562.944344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.944344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482322 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.006 local terms energy: -144.824621 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -573.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623094 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.216 local terms energy: -150.949091 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -565.899274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.999540 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.048 local terms energy: -146.242363 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -510.769228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.769228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.739944 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.031 local terms energy: -122.999857 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -618.079025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.079025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.249276 (E_RNA) where: Base-Base interactions energy: -451.489 where: short stacking energy: -174.507 Base-Backbone interact. energy: -0.001 local terms energy: -166.760014 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -49.722 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -626.316977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.316977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.459462 (E_RNA) where: Base-Base interactions energy: -454.581 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.000 local terms energy: -171.877781 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -599.431594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786132 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.002 local terms energy: -162.503362 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -596.276738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.276738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514324 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.002 local terms energy: -165.929015 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -589.592844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831400 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.000 local terms energy: -163.116914 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -587.586046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941122 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.160 local terms energy: -154.539038 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -578.000808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288098 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.002 local terms energy: -148.620270 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.459 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -559.126249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654126 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.415 local terms energy: -149.008612 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -555.206705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.686507 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.012 local terms energy: -140.469040 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.643 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -540.872999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567640 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.281 local terms energy: -136.982231 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.165 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.297456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.426527 (E_RNA) where: Base-Base interactions energy: -451.999 where: short stacking energy: -177.525 Base-Backbone interact. energy: -0.001 local terms energy: -158.997734 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -604.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.030170 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.008 local terms energy: -162.949602 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.393489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688628 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.166 local terms energy: -153.598228 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.800 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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.842204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.842204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891737 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.042 local terms energy: -161.500863 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -52.401 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.794406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011593 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.008 local terms energy: -155.535027 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.570 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -576.690973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.690973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.834536 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.290 local terms energy: -154.400727 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -566.274872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.274872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420277 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.044 local terms energy: -143.643765 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.978 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: 421 Temperature: 1.250000 Total energy: -568.808277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.808277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.048486 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.004 local terms energy: -145.456394 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -48.823 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: 421 Temperature: 1.300000 Total energy: -550.012204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.012204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020421 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.004 local terms energy: -133.055763 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -542.951990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.254745 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.042 local terms energy: -135.953949 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.949910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.949910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.963202 (E_RNA) where: Base-Base interactions energy: -453.304 where: short stacking energy: -176.027 Base-Backbone interact. energy: -0.007 local terms energy: -159.652458 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.172 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: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -606.975952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.975952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.143834 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.001 local terms energy: -167.630064 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -602.913435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099175 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.127 local terms energy: -163.981774 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.625 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -589.114809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316532 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.002 local terms energy: -149.930893 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.133933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529382 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.000 local terms energy: -148.277727 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -585.104787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439762 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.003 local terms energy: -159.860227 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -50.457 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: 422 Temperature: 1.200000 Total energy: -568.659364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922998 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.002 local terms energy: -143.009124 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -543.462950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.462950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.125912 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.172 local terms energy: -146.463041 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -546.965314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.965314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109604 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.045 local terms energy: -132.108273 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -48.327 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -557.315984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.315984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.023527 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.008 local terms energy: -142.687277 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -597.885655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302539 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -166.343617 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.572 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.136047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.136047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309073 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.002 local terms energy: -165.643342 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -602.296357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464233 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.588 local terms energy: -162.920979 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -589.509826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.509826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556583 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.126 local terms energy: -164.174997 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -589.055481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370145 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.004 local terms energy: -153.049137 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -577.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447540 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.283 local terms energy: -156.409103 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -581.675770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023022 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.000 local terms energy: -157.251175 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -52.253 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -542.035517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.035517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167405 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.798 local terms energy: -126.512221 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -544.707961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.707961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083963 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.002 local terms energy: -126.548924 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -540.188502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.188502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120570 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.072 local terms energy: -128.424785 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -601.670066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015808 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.242 local terms energy: -161.370530 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -50.423 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -597.479239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571766 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.002 local terms energy: -162.391148 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.821361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.821361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082212 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.486 local terms energy: -164.725870 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -587.954886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069654 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.001 local terms energy: -155.493704 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -583.609190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779457 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -154.810583 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -596.952923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.370419 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.575 local terms energy: -161.829526 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -47.334 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: 424 Temperature: 1.200000 Total energy: -571.189946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.189946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381237 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.003 local terms energy: -134.760320 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -539.220242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.220242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769512 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.135 local terms energy: -137.264136 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -555.898017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166899 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.020 local terms energy: -142.219050 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -541.691313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.691313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217888 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.004 local terms energy: -136.192406 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -50.295 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -606.996919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088372 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -174.789 Base-Backbone interact. energy: -0.000 local terms energy: -160.860975 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -604.298688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.298688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319261 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.165 local terms energy: -164.093191 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.765 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -590.857029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114017 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.698 local terms energy: -160.743283 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -591.801412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843015 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -165.971 Base-Backbone interact. energy: 0.121 local terms energy: -146.971596 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.180 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -591.496425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791610 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.001 local terms energy: -157.885373 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -575.588681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.588681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032705 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.041 local terms energy: -151.186583 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.132 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -584.898327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951815 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.003 local terms energy: -150.620231 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.968 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -550.947304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.947304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249751 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.088 local terms energy: -146.072402 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -543.396498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.583441 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.194 local terms energy: -135.830955 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -48.454 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -545.620638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.114821 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.007 local terms energy: -139.927009 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -49.189 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -603.681358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793629 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.001 local terms energy: -164.488145 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.340802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695165 (E_RNA) where: Base-Base interactions energy: -436.740 where: short stacking energy: -169.920 Base-Backbone interact. energy: 0.343 local terms energy: -163.300999 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -593.297047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528927 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.009 local terms energy: -169.059388 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.855309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.855309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127744 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.003 local terms energy: -161.099909 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -589.205658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641752 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.003 local terms energy: -156.124952 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -575.182227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.182227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505205 (E_RNA) where: Base-Base interactions energy: -428.386 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -147.118921 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -578.207102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764877 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.002 local terms energy: -147.931038 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -49.615 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -561.491186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.491186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914949 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.151 local terms energy: -142.524282 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -46.854 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: 426 Temperature: 1.300000 Total energy: -542.608358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.608358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.144047 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.008 local terms energy: -148.122229 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -530.032738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.032738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.352707 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.017 local terms energy: -124.269669 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -598.869154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.024432 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.122 local terms energy: -162.126495 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.305 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -604.379378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606287 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.006 local terms energy: -164.216814 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.670 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -603.598972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.598972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.797961 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.015 local terms energy: -164.341120 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -589.696207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.696207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094569 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.000 local terms energy: -161.445556 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -581.083940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.083940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230531 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.002 local terms energy: -151.038947 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -578.218896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924717 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.000 local terms energy: -152.704998 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -52.374 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -569.017679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081839 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.002 local terms energy: -138.765372 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -46.822 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -548.250984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.007427 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.020 local terms energy: -134.509105 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -546.440994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.559668 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.017 local terms energy: -135.883511 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.887 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -540.921642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.921642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.363345 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.039 local terms energy: -130.159222 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -602.928843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126917 (E_RNA) where: Base-Base interactions energy: -443.677 where: short stacking energy: -177.055 Base-Backbone interact. energy: -0.049 local terms energy: -159.400326 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.614 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: 428 Temperature: 0.950000 Total energy: -601.335869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.520491 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.001 local terms energy: -155.619260 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -50.871 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: 428 Temperature: 1.000000 Total energy: -594.433553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799717 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.003 local terms energy: -160.258643 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.327 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -583.654772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905992 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.005 local terms energy: -146.945856 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -586.944093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101256 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.012 local terms energy: -160.156344 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.694 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: 428 Temperature: 1.150000 Total energy: -575.322499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.658507 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.005 local terms energy: -151.857135 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -555.387390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.498826 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.001 local terms energy: -144.583427 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -556.145081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412152 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -154.434 Base-Backbone interact. energy: -1.343 local terms energy: -142.270878 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -529.018077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.018077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.355053 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.005 local terms energy: -131.101672 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -44.437 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -535.937570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.937570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.241309 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.175 local terms energy: -137.570986 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -9.318 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -614.820396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.820396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.203946 (E_RNA) where: Base-Base interactions energy: -450.110 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.004 local terms energy: -165.090086 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.565 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -601.568341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760777 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.242 local terms energy: -173.669659 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -595.304308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.304308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850303 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.455 local terms energy: -165.125875 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.464 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: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -599.792561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.792561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801817 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.042 local terms energy: -162.116541 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -582.230824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.473434 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.001 local terms energy: -150.684403 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -579.306556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890478 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.126 local terms energy: -145.249738 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -577.829158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.325840 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.002 local terms energy: -144.868111 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -546.259365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711334 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -163.157 Base-Backbone interact. energy: 1.183 local terms energy: -127.937791 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -540.554692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.236490 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -152.321 Base-Backbone interact. energy: 0.984 local terms energy: -139.955590 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -544.186158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964266 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -156.177 Base-Backbone interact. energy: 0.583 local terms energy: -150.193686 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -610.760051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.760051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.884924 (E_RNA) where: Base-Base interactions energy: -452.494 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.003 local terms energy: -158.388340 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.519 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: 430 Temperature: 0.950000 Total energy: -599.648240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786731 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.001 local terms energy: -159.789546 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -600.543296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636697 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.000 local terms energy: -159.901262 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -582.583342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.583342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995491 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.004 local terms energy: -149.652280 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.495 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -585.553484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760301 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.002 local terms energy: -160.698932 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -50.367 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -572.426087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.577869 (E_RNA) where: Base-Base interactions energy: -423.807 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.001 local terms energy: -148.769692 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.864 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -565.611649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262922 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.076 local terms energy: -142.771668 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -570.700405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782093 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.292 local terms energy: -141.881290 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -47.368 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -543.557569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.449249 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.071 local terms energy: -130.297081 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -557.428619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142912 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.011 local terms energy: -151.423991 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.714 (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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -610.746889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.746889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.849709 (E_RNA) where: Base-Base interactions energy: -448.492 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.321 local terms energy: -162.036879 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -605.193387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.193387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310676 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.002 local terms energy: -173.589768 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.531 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -603.904948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048226 (E_RNA) where: Base-Base interactions energy: -447.314 where: short stacking energy: -176.757 Base-Backbone interact. energy: -0.001 local terms energy: -156.732659 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -582.301408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536956 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.122 local terms energy: -160.629987 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -575.884341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092848 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.288 local terms energy: -159.386602 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -567.653225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.653225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074851 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.014 local terms energy: -153.449175 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -568.559215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651835 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.008 local terms energy: -145.452774 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -552.346594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105804 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.160 local terms energy: -140.862867 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -556.228125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.228125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347797 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.006 local terms energy: -132.566964 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -547.288266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.321790 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.162 local terms energy: -133.106762 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -608.985421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264671 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.001 local terms energy: -163.148225 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -617.488652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.593513 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -170.068348 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.993000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692467 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.522246 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -593.738338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.080049 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.062 local terms energy: -159.182649 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -581.114342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806935 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.345 local terms energy: -157.045943 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -48.639 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -572.352387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.860544 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.003 local terms energy: -144.679720 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -557.041397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.212574 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.042 local terms energy: -142.830402 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -46.498 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: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -556.351784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733826 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.012 local terms energy: -140.481584 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -550.041956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466670 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -152.041 Base-Backbone interact. energy: 0.317 local terms energy: -142.669006 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -546.998993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.998993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437274 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.007 local terms energy: -142.516963 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -609.979579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.979579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.271779 (E_RNA) where: Base-Base interactions energy: -446.519 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.003 local terms energy: -163.750088 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -49.564 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -598.325774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.325774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609409 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.002 local terms energy: -159.489188 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -605.026282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456980 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -165.954 Base-Backbone interact. energy: 0.188 local terms energy: -170.928506 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 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: -584.880868 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.011 local terms energy: -148.398175 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -587.922550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981338 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.010 local terms energy: -157.280887 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -568.240652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552973 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.010 local terms energy: -138.971613 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.735 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -564.842064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530656 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.001 local terms energy: -161.181272 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.417 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -555.403414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040576 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.001 local terms energy: -141.137135 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -557.191728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.191728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.276601 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.002 local terms energy: -146.716770 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -47.457 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: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -540.171521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.171521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.901290 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.091 local terms energy: -143.217167 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.570754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.570754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.823772 (E_RNA) where: Base-Base interactions energy: -449.572 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.001 local terms energy: -157.251125 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.443 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -608.506629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565180 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.007 local terms energy: -164.478465 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -590.017038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.409221 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.008 local terms energy: -151.336239 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -590.146184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.146184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689403 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.043 local terms energy: -160.343154 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -571.927013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.927013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252354 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.034 local terms energy: -146.478850 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -588.494555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679527 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.236202 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.636 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -572.581599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.581599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200022 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -163.640 Base-Backbone interact. energy: 0.361 local terms energy: -149.071286 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -556.902177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171531 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.013 local terms energy: -134.128795 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -547.580232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.154714 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.002 local terms energy: -138.556924 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -557.560516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861159 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.003 local terms energy: -133.368733 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -593.848880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.848880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.937248 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -163.762572 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -600.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.560884 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.008 local terms energy: -171.696471 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -52.038 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -607.459848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.726383 (E_RNA) where: Base-Base interactions energy: -448.544 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -159.181485 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -586.795314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.864277 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.003 local terms energy: -161.302661 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.754 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -591.180452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792133 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.004 local terms energy: -164.044658 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -51.732 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: 435 Temperature: 1.150000 Total energy: -583.846285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.089619 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.001 local terms energy: -159.350941 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -549.697991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.697991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.022277 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.132 local terms energy: -127.753149 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -568.681746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472639 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.002 local terms energy: -142.780302 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -544.378039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.378039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.663567 (E_RNA) where: Base-Base interactions energy: -409.753 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.012 local terms energy: -134.898250 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -549.182091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.561130 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.308 local terms energy: -138.811057 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.092568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177265 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.029 local terms energy: -165.048309 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -602.952516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.952516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099896 (E_RNA) where: Base-Base interactions energy: -445.960 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.001 local terms energy: -157.216764 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -590.348115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.996781 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -159.488787 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.959 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: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -595.658739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076486 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -170.666 Base-Backbone interact. energy: 0.370 local terms energy: -162.138280 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -588.194454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563750 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -167.328 Base-Backbone interact. energy: 1.541 local terms energy: -158.742933 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -51.296 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -592.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080397 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.001 local terms energy: -161.832362 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.506 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: 436 Temperature: 1.200000 Total energy: -568.365322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616403 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.002 local terms energy: -149.928502 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -48.035 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: 436 Temperature: 1.250000 Total energy: -561.578963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956463 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.150 local terms energy: -138.838613 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -548.738257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.738257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102308 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.037 local terms energy: -139.499886 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -554.858271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229624 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.002 local terms energy: -144.059976 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.860 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -601.421469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.421469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661802 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.002 local terms energy: -167.476948 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -597.871254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143146 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.000 local terms energy: -157.935157 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -599.918084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.191859 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.042 local terms energy: -160.581712 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -599.796939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986213 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.001 local terms energy: -162.822053 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -592.097323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526368 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.014 local terms energy: -162.847965 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -565.417165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545453 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.123 local terms energy: -145.304934 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -573.259744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.259744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805526 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.001 local terms energy: -156.076188 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -46.741 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -580.831735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117991 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.002 local terms energy: -150.233419 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -540.504851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.504851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.892445 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.041 local terms energy: -129.009514 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -45.951 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -548.384858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.384858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773963 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.002 local terms energy: -139.900904 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -610.865129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.865129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094065 (E_RNA) where: Base-Base interactions energy: -443.366 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.003 local terms energy: -167.724990 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -605.260565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.486835 (E_RNA) where: Base-Base interactions energy: -446.068 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.001 local terms energy: -160.173111 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -602.356380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970040 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.001 local terms energy: -169.992028 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -49.923 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -597.178777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538271 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -152.580715 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.700 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: 438 Temperature: 1.100000 Total energy: -577.619978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725750 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.002 local terms energy: -142.975121 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -575.380401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620985 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -154.143910 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -561.700696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047187 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.002 local terms energy: -146.409432 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -566.536393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.536393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099210 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.004 local terms energy: -150.484831 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -550.105825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.475063 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.030 local terms energy: -134.568191 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -46.809 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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -536.184956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.968793 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.006 local terms energy: -135.672733 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -608.424969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.424969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.612478 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.010 local terms energy: -167.233417 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -607.822834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.822834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910546 (E_RNA) where: Base-Base interactions energy: -443.197 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.000 local terms energy: -164.713348 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -593.506803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586940 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.165 local terms energy: -154.785440 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -589.183215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460964 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.001 local terms energy: -158.032700 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -587.289405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.289405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638347 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.001 local terms energy: -161.885594 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -570.530990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.530990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372368 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.042 local terms energy: -149.201469 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -563.730896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982241 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.004 local terms energy: -145.467341 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -46.698 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: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -572.133134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315189 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.001 local terms energy: -152.455332 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -550.914038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.914038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499704 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.005 local terms energy: -145.127495 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -46.722 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -537.880719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.880719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.250948 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.285 local terms energy: -124.036586 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -616.271543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.271543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.472490 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.001 local terms energy: -170.950576 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -600.459622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.459622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651416 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.014 local terms energy: -164.870248 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.009 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -598.425084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.149056 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.000 local terms energy: -165.888677 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -589.769274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021019 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.007 local terms energy: -162.843080 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -582.353161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.353161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428479 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.043 local terms energy: -154.273303 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.005 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: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -577.843417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150743 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.003 local terms energy: -150.543411 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -564.731608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.089634 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.043 local terms energy: -145.847637 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.619559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793190 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.027 local terms energy: -146.821739 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -560.748570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.748570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.058859 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.000 local terms energy: -149.927368 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -525.366269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.366269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.658071 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.296 local terms energy: -116.491903 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -611.758836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.758836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.987761 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.003 local terms energy: -165.271312 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -609.118666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.118666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295575 (E_RNA) where: Base-Base interactions energy: -448.300 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.002 local terms energy: -161.612185 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -587.078134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295548 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.171 local terms energy: -155.667513 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -49.227 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678555 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.007 local terms energy: -152.281250 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -566.818846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308819 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.034 local terms energy: -145.448863 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -579.417873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706031 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.001 local terms energy: -155.652375 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -561.516680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.516680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.975628 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -157.677 Base-Backbone interact. energy: 0.257 local terms energy: -142.016475 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -578.059539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.392496 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.303 local terms energy: -151.877195 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -541.112678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.112678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.136618 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.056 local terms energy: -135.134265 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -46.556 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: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -531.200470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445695 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.003 local terms energy: -123.081635 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -42.683 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -615.896970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.896970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.971322 (E_RNA) where: Base-Base interactions energy: -456.437 where: short stacking energy: -180.279 Base-Backbone interact. energy: -0.000 local terms energy: -159.534271 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -603.971185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.312560 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.947687 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -592.695823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945299 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.003 local terms energy: -159.872127 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -49.966 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: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -578.039694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.113379 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.007 local terms energy: -148.819342 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -573.612442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135988 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.115 local terms energy: -150.274017 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -585.424433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.424433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.583404 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.005 local terms energy: -158.767272 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -554.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505279 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -155.243 Base-Backbone interact. energy: 0.521 local terms energy: -144.004938 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -51.371 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -567.754276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399663 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -147.034398 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -554.103983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359650 (E_RNA) where: Base-Base interactions energy: -413.525 where: short stacking energy: -152.880 Base-Backbone interact. energy: 0.667 local terms energy: -141.501517 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -550.185252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.185252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.344102 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.086 local terms energy: -136.039233 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.170365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.288539 (E_RNA) where: Base-Base interactions energy: -444.609 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.000 local terms energy: -164.678938 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -610.520116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.554304 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.001 local terms energy: -162.675013 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -603.679466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.679466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006083 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.002 local terms energy: -156.300613 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -48.270 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: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -586.738594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016464 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.001 local terms energy: -147.422442 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -572.075921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.075921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094986 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.010 local terms energy: -150.570538 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -47.260 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -565.329497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896224 (E_RNA) where: Base-Base interactions energy: -416.205 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.240 local terms energy: -149.450471 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -560.170292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462781 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.026 local terms energy: -150.326668 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -48.876 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -555.943090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355754 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.054 local terms energy: -135.975883 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -557.605098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706266 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.004 local terms energy: -133.809085 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -563.159933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.673267 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.005 local terms energy: -133.403281 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -617.044829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.044829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.203983 (E_RNA) where: Base-Base interactions energy: -452.778 where: short stacking energy: -175.842 Base-Backbone interact. energy: -0.001 local terms energy: -164.425591 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.961 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.943454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.943454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004052 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.000 local terms energy: -167.326044 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -592.334618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359280 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.003 local terms energy: -159.541421 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -594.229582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554993 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.042 local terms energy: -163.876604 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -574.129032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.472288 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.923 local terms energy: -152.838649 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.643 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -570.831442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.831442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.935902 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.044 local terms energy: -149.076449 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -566.079286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653890 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.002 local terms energy: -142.387691 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.850 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -553.259349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.259349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807738 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -155.903 Base-Backbone interact. energy: 0.234 local terms energy: -140.460000 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -553.491781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.491781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.939802 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.034 local terms energy: -139.543757 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -542.660067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019515 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.012 local terms energy: -133.818783 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.355 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -615.198803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.198803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.460357 (E_RNA) where: Base-Base interactions energy: -447.349 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.001 local terms energy: -168.110364 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.858137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268539 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.001 local terms energy: -148.411520 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -598.141562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.141562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299558 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.001 local terms energy: -155.164111 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -583.330643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.330643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718706 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.001 local terms energy: -154.034222 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -581.214700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.274903 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -146.528009 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.963 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: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -576.204289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.314363 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -144.417773 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -562.725669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.876199 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.000 local terms energy: -144.822727 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -560.640218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068968 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.312 local terms energy: -136.727569 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -556.327261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.327261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.632861 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.012 local terms energy: -132.603783 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.905 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -539.853382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522760 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.031 local terms energy: -131.399888 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -601.263972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.629218 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.001 local terms energy: -160.254559 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -602.527094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881329 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.002 local terms energy: -170.385257 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -596.611557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953161 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.001 local terms energy: -154.611329 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -588.094866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308247 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.000 local terms energy: -155.836312 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -584.264975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.264975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.779529 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.217 local terms energy: -163.256535 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.861 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -566.911075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192574 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.163 local terms energy: -150.776068 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -559.718602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.718602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.229130 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.051 local terms energy: -148.968720 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -559.847702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094827 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.003 local terms energy: -145.345101 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -49.275 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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -546.726415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449882 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.284 local terms energy: -132.704415 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -550.058533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.058533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683734 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.289 local terms energy: -135.203279 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -48.605 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: 447 Temperature: 0.900000 Total energy: -604.136272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319705 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.001 local terms energy: -160.233726 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -49.194 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -600.563033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804061 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.005 local terms energy: -161.656392 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -598.797817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908941 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.001 local terms energy: -169.324784 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -589.662888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017175 (E_RNA) where: Base-Base interactions energy: -442.482 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.042 local terms energy: -147.724667 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -585.632251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042824 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.001 local terms energy: -154.920386 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -563.096544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403307 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.142 local terms energy: -154.473717 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -574.284003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.284003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719674 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.007 local terms energy: -150.159157 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -565.114476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763658 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.176 local terms energy: -148.301945 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -48.766 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -557.051366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663590 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.001 local terms energy: -136.758117 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -540.208246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.208246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105705 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.045 local terms energy: -131.659465 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -609.648266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.648266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.891356 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.001 local terms energy: -160.675984 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -604.064892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466442 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.122 local terms energy: -162.567504 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -597.001023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112666 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.041 local terms energy: -156.489208 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -52.732 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: 448 Temperature: 1.050000 Total energy: -590.382782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685498 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.000 local terms energy: -157.464671 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -49.919 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: 448 Temperature: 1.100000 Total energy: -566.110958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.110958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514456 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.001 local terms energy: -154.735192 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -579.990161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247818 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.239 local terms energy: -151.787478 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.135 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -570.555943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022472 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.003 local terms energy: -150.577216 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.450 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -555.091288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242060 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.576 local terms energy: -134.854951 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -559.383954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.383954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.838442 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.045 local terms energy: -146.048916 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -46.555 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -550.465461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833690 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.006 local terms energy: -144.325443 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.730 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: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -609.592805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.592805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.783747 (E_RNA) where: Base-Base interactions energy: -435.197 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.000 local terms energy: -174.586562 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -603.212148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342861 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.000 local terms energy: -157.652069 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -47.802 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -593.897702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235145 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.000 local terms energy: -161.274192 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -589.276548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467209 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.000 local terms energy: -157.633652 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -567.856164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046686 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.239 local terms energy: -144.204104 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.191 (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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -572.137873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.637149 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.122 local terms energy: -158.147096 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -564.708598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315346 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.239 local terms energy: -143.903689 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -45.932 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -559.887936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.887936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329913 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.001 local terms energy: -154.798044 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -552.570519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.570519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.502480 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.787 local terms energy: -154.293615 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -549.619195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163406 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.339 local terms energy: -142.058552 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -609.872386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.872386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989134 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.000 local terms energy: -169.980992 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.017 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -597.688038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690740 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.000 local terms energy: -160.311935 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.058 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: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -598.215008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.215008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581473 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.004 local terms energy: -166.057541 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.359 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -588.119045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.119045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219544 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.001 local terms energy: -151.804488 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -581.905923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.973281 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.016 local terms energy: -153.868907 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -576.434371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698964 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.001 local terms energy: -157.084447 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -52.169 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: 450 Temperature: 1.200000 Total energy: -571.392079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.392079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.593594 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.211 local terms energy: -150.474251 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -48.184 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -550.737008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.315638 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.437 local terms energy: -126.149545 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -559.769779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925307 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.504324 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.416 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -550.154655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.154655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.623607 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.010 local terms energy: -144.079794 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.306 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: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.148481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.288600 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.000 local terms energy: -171.485468 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -593.345109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.345109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561141 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.000 local terms energy: -162.298072 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -594.093555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261567 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -156.652106 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -589.634659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.634659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902624 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.002 local terms energy: -151.485268 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -572.689974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.272880 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.005 local terms energy: -168.878424 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -573.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481097 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.156 local terms energy: -155.485222 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -567.152918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204003 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.002 local terms energy: -137.711091 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -553.169797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.169797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.180679 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.006 local terms energy: -150.045437 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -546.707194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629705 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.005 local terms energy: -139.537782 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -563.341050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.341050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785635 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.007 local terms energy: -142.168055 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -606.819470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859544 (E_RNA) where: Base-Base interactions energy: -446.945 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.000 local terms energy: -159.913726 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -590.327547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555006 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.024 local terms energy: -164.550691 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -600.625096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847949 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.000 local terms energy: -164.536688 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -585.012349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140943 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.001 local terms energy: -153.948264 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -565.310734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482468 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.006 local terms energy: -150.279270 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -570.484611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704794 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.004 local terms energy: -144.453978 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -551.211646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.211646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.723977 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.001 local terms energy: -147.669490 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -556.305406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.305406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.597924 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.002 local terms energy: -146.714645 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -560.188337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718080 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.434 local terms energy: -146.261027 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -545.763841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.611276 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.416 local terms energy: -145.411594 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -614.917710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.917710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263188 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.001 local terms energy: -167.155006 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.773 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: 453 Temperature: 0.950000 Total energy: -608.909588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302514 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.001 local terms energy: -167.667715 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.750 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -587.645474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843153 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.006 local terms energy: -146.779027 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -595.319852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468484 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.003 local terms energy: -162.305843 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.322 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -569.746477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.746477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979515 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.582 local terms energy: -144.494209 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -48.874 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -572.975202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200641 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.123 local terms energy: -141.850895 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -555.247559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.247559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488098 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.019 local terms energy: -136.493145 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -563.022581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.017637 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.793 local terms energy: -152.614516 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -556.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.184368 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.504 local terms energy: -145.857943 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.224 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -544.882176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.882176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499630 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.012 local terms energy: -135.023248 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -607.804781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848003 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.001 local terms energy: -166.591623 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.796492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.796492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.025412 (E_RNA) where: Base-Base interactions energy: -445.118 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.013 local terms energy: -161.893966 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -598.445451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755850 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.024 local terms energy: -167.694765 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -52.702 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -577.764588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.764588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.156731 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.007 local terms energy: -155.774053 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -572.741575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014065 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.002 local terms energy: -146.118250 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -46.061 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: 454 Temperature: 1.150000 Total energy: -571.016896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.016896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381751 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.032 local terms energy: -144.730341 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -560.907412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.907412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320836 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.001 local terms energy: -148.175154 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -542.411017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.411017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713587 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.214 local terms energy: -139.752270 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -552.143994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302372 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.002 local terms energy: -133.722516 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.121 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -543.127987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678861 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.001 local terms energy: -133.147631 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -612.574109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.574109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.855262 (E_RNA) where: Base-Base interactions energy: -446.504 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.004 local terms energy: -166.347114 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -52.124 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -603.348209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.757499 (E_RNA) where: Base-Base interactions energy: -446.127 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.009 local terms energy: -157.620590 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -596.763743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056956 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.002 local terms energy: -156.234262 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.990 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -578.298482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.298482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530010 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.002 local terms energy: -159.510640 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -566.559504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817863 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.005 local terms energy: -136.285469 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -578.799345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070923 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.004 local terms energy: -150.427918 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -49.993 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: 455 Temperature: 1.200000 Total energy: -569.892421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.207743 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.001 local terms energy: -148.483142 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.002 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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -552.587910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.587910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.971917 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.002 local terms energy: -146.294381 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -544.375384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583956 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.149 local terms energy: -140.336267 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -552.316798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.754303 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.003 local terms energy: -141.886105 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -602.687047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.687047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.035807 (E_RNA) where: Base-Base interactions energy: -444.146 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.943760 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -611.480936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.480936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.709733 (E_RNA) where: Base-Base interactions energy: -452.932 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.041 local terms energy: -158.737168 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -595.595107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921336 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -167.849113 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.703 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: 456 Temperature: 1.050000 Total energy: -596.834337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420583 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.002 local terms energy: -157.493684 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -570.422066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880197 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.016 local terms energy: -153.837469 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.512 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: 456 Temperature: 1.150000 Total energy: -567.724921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357001 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.003 local terms energy: -157.278116 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.878 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: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -547.789366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141063 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.001 local terms energy: -136.820758 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -557.406950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896168 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.077 local terms energy: -140.929586 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -566.017188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.017188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728185 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.280 local terms energy: -146.833980 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -543.547497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.547497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.783205 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.050 local terms energy: -136.999452 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -603.839949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263869 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.003 local terms energy: -169.499085 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -607.379029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.142113 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.002 local terms energy: -165.482651 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -603.818446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199549 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.575 local terms energy: -160.625181 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -588.221394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.696205 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -159.239397 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -571.138141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524601 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.003 local terms energy: -149.636036 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -52.551 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -569.376198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522408 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.000 local terms energy: -148.701580 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -564.283724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.283724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713769 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.024 local terms energy: -142.319009 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -558.166894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917442 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.001 local terms energy: -145.971446 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -566.361144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.361144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.876501 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.001 local terms energy: -144.862853 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -547.241304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.241304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697072 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -158.423 Base-Backbone interact. energy: 0.036 local terms energy: -136.019224 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -614.560393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.560393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.598441 (E_RNA) where: Base-Base interactions energy: -448.340 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.156 local terms energy: -166.102177 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -602.897567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.180426 (E_RNA) where: Base-Base interactions energy: -443.877 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.004 local terms energy: -159.300009 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -51.717 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -604.236601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.256587 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.001 local terms energy: -162.653258 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -590.178930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638615 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.000 local terms energy: -156.741713 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -580.777030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831931 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.001 local terms energy: -155.444718 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.751 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -592.333132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691101 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -158.212011 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -588.818331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.818331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509565 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.017 local terms energy: -159.508282 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -552.955159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.191626 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.576 local terms energy: -137.353142 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -555.587276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.944439 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.000 local terms energy: -157.872233 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.075 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -535.248748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.248748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640253 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.586 local terms energy: -145.093534 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.538163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.538163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.898382 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.001 local terms energy: -169.720688 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -599.951332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.951332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321557 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -168.951 Base-Backbone interact. energy: 0.121 local terms energy: -158.721397 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -594.594920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.676260 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.002 local terms energy: -160.049655 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -588.404250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.404250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613946 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.115106 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.631 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -578.163846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588246 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.004 local terms energy: -149.251086 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -572.817745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126729 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.125 local terms energy: -142.418090 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -47.148 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: 459 Temperature: 1.200000 Total energy: -574.454409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.454409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.500779 (E_RNA) where: Base-Base interactions energy: -412.478 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.289 local terms energy: -162.734005 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -554.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.354941 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.004 local terms energy: -157.004467 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -557.301593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830085 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.001 local terms energy: -147.926135 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.689 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -533.652886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.652886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.235001 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -155.199 Base-Backbone interact. energy: 0.057 local terms energy: -130.390628 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -603.735135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990604 (E_RNA) where: Base-Base interactions energy: -447.552 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.006 local terms energy: -156.433347 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -601.762413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119658 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.003 local terms energy: -165.511639 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -595.716071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822525 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.004 local terms energy: -157.779199 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -589.130286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194923 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -149.391981 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -580.470773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961135 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.006 local terms energy: -145.808582 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -579.389861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903843 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.004 local terms energy: -153.662695 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -49.838 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -577.481664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705809 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.001 local terms energy: -147.970385 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -558.067382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409845 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.124 local terms energy: -129.940789 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -47.974 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -554.352787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.352787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.539128 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.123 local terms energy: -158.243927 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -530.182937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.182937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.737082 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.189 local terms energy: -125.931770 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -604.870977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.072095 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.004 local terms energy: -161.359037 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -602.648708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907173 (E_RNA) where: Base-Base interactions energy: -447.976 where: short stacking energy: -175.372 Base-Backbone interact. energy: -0.001 local terms energy: -154.930462 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -601.736776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.736776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.929776 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.002 local terms energy: -164.195524 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -589.632769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138550 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.009 local terms energy: -153.826338 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -577.511063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202643 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -166.246 Base-Backbone interact. energy: 0.812 local terms energy: -154.591237 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -50.038 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: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -576.127782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.127782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312872 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.212 local terms energy: -149.180485 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.885 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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -570.783216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.954943 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.001 local terms energy: -150.514867 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.667 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -558.865654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.865654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.671688 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.075 local terms energy: -142.516387 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -545.975558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.578168 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.001 local terms energy: -126.347912 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -46.093 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -530.192379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.192379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.754963 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.085 local terms energy: -133.271943 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -616.280785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.280785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.564270 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.123 local terms energy: -169.482741 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -51.844 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: 462 Temperature: 0.950000 Total energy: -606.346310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.346310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.406286 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.002 local terms energy: -161.543852 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -52.539 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -599.829757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892445 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.001 local terms energy: -166.546056 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.772 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: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -592.149748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297917 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.001 local terms energy: -153.603355 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -586.692590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940033 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.044 local terms energy: -159.523618 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -566.130898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783927 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.001 local terms energy: -151.007863 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -51.792 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -571.961192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594711 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.001 local terms energy: -147.834233 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -551.224706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.576810 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.281 local terms energy: -136.601147 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -530.530142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.530142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.785830 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -156.678 Base-Backbone interact. energy: 1.715 local terms energy: -121.863033 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -532.442049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793854 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.029 local terms energy: -141.758522 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -46.229 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -610.584830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.584830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.802507 (E_RNA) where: Base-Base interactions energy: -447.509 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.001 local terms energy: -163.292227 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.304 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: 463 Temperature: 0.950000 Total energy: -604.129822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.129822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.461915 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.039 local terms energy: -169.218458 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.750 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -597.400602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650988 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.002 local terms energy: -161.693931 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -587.904792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148021 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -163.345 Base-Backbone interact. energy: 0.461 local terms energy: -153.801299 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -586.358035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.358035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915021 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.002 local terms energy: -152.789506 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -567.526910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.526910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.649320 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.575 local terms energy: -141.195248 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -567.036428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433389 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.249 local terms energy: -140.777348 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -540.676410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.676410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559817 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.009 local terms energy: -127.719499 where: bonds (distance) C4'-P energy: -8.496 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -540.877871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.288416 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.001 local terms energy: -149.187215 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -503.878710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.878710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.457461 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -140.539 Base-Backbone interact. energy: 0.141 local terms energy: -116.639660 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -40.612 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: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -610.139582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.139582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.559413 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.001 local terms energy: -166.582065 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -604.305404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.305404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.399986 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.002 local terms energy: -167.950566 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -593.325252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.325252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511112 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.057 local terms energy: -162.064056 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -595.752139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990550 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -160.126046 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.599 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: 464 Temperature: 1.100000 Total energy: -594.556321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.556321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.884257 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.109 local terms energy: -162.240878 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -581.101596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527644 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.001 local terms energy: -156.395100 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.261 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: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -572.597418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842266 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.007 local terms energy: -157.240306 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -555.846442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.846442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148189 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.158 local terms energy: -149.633174 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -549.544651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.482743 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.008 local terms energy: -138.472117 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -524.371938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.371938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.091327 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.004 local terms energy: -127.078153 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -43.451 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -602.624064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.624064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993238 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.005 local terms energy: -161.336246 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -602.418321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.418321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.755620 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -170.880 Base-Backbone interact. energy: 0.727 local terms energy: -165.912904 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -594.194762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387493 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.003 local terms energy: -161.771797 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -585.079779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.079779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.240488 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.005 local terms energy: -148.744394 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -50.996 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -588.091030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369722 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.001 local terms energy: -154.775277 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -52.009 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: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -571.650581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.650581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190434 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.006 local terms energy: -152.810563 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -48.402 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -574.131680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733011 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.002 local terms energy: -161.496065 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.957 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -551.287677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.287677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517434 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.005 local terms energy: -137.927306 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -544.483746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.483746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851559 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.004 local terms energy: -138.293080 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -540.688589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891600 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.038 local terms energy: -131.694767 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -46.766 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -611.753614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.753614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905520 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.002 local terms energy: -166.011733 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.373576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493632 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.158 local terms energy: -162.619006 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -591.750991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.237628 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.005 local terms energy: -159.297763 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -589.157955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378929 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.004 local terms energy: -153.367659 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.664 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: 466 Temperature: 1.100000 Total energy: -592.048079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270761 (E_RNA) where: Base-Base interactions energy: -432.200 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.239 local terms energy: -159.832067 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -573.488202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366525 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.240 local terms energy: -150.295707 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -561.653920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886368 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.006 local terms energy: -136.959384 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -568.914617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159479 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.222 local terms energy: -151.918826 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.372 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -536.042949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.042949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.290044 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.040 local terms energy: -134.933712 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -553.574935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716572 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.011 local terms energy: -145.584171 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.555 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -618.061585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.061585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440628 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.001 local terms energy: -169.597786 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.896 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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -604.249553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.249553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.349224 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.702249 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -602.284202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.378500 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.284 local terms energy: -163.018549 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -52.122 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -593.663497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829825 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.000 local terms energy: -150.911356 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -581.735866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967201 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -144.863356 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.347 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: 467 Temperature: 1.150000 Total energy: -577.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455170 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.005 local terms energy: -161.021575 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.847 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: 467 Temperature: 1.200000 Total energy: -565.821821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.821821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.005672 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.002 local terms energy: -141.967840 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -561.618459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937370 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.001 local terms energy: -142.157039 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.261 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -543.348282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.818224 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.002 local terms energy: -132.846184 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -536.400311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.832490 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.076 local terms energy: -131.654575 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -618.883834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.883834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.046215 (E_RNA) where: Base-Base interactions energy: -456.491 where: short stacking energy: -181.286 Base-Backbone interact. energy: -0.002 local terms energy: -162.641838 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -607.367113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.367113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.972387 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.006 local terms energy: -169.929624 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.849 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: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -597.279823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345487 (E_RNA) where: Base-Base interactions energy: -443.358 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.001 local terms energy: -153.986540 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -592.241218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316773 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.171 local terms energy: -159.470134 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.270 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -576.595087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216198 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.489 local terms energy: -152.486570 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -584.225321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.340544 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.005 local terms energy: -156.859599 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -570.358206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.658643 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.000 local terms energy: -151.681267 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -51.315 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -567.413827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.719742 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.000 local terms energy: -150.713170 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.327 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -549.687109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.687109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213592 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.004 local terms energy: -148.018545 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -539.540913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.540913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800536 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.002 local terms energy: -136.741236 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -609.545874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850301 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.001 local terms energy: -167.842584 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -599.837881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.837881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200193 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -176.945 Base-Backbone interact. energy: -0.001 local terms energy: -160.341380 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -596.272983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.272983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.741826 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.001 local terms energy: -155.915030 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.451 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -596.698490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.698490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844457 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.001 local terms energy: -162.698312 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -574.415898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.415898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788566 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.001 local terms energy: -147.443597 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -578.130383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665210 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.487 local terms energy: -149.637857 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -51.704 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -569.729466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052905 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.001 local terms energy: -156.424811 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -569.996926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.996926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241775 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.002 local terms energy: -143.524968 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -46.774 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: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -552.777414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703869 (E_RNA) where: Base-Base interactions energy: -411.456 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.577 local terms energy: -141.670920 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -48.060 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -553.853045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354091 (E_RNA) where: Base-Base interactions energy: -414.630 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.004 local terms energy: -141.119880 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -606.182914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278162 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.004 local terms energy: -166.460412 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.851 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -606.211141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542828 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.001 local terms energy: -162.283962 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -596.145862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.212852 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.001 local terms energy: -155.559984 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -583.185061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.185061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.418475 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.004 local terms energy: -154.348458 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.664 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -581.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982662 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.592 local terms energy: -154.121303 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -574.199313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.199313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493881 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.575 local terms energy: -148.141971 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -570.402989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.553574 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.002 local terms energy: -145.697211 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -563.294877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583922 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -165.924 Base-Backbone interact. energy: 0.367 local terms energy: -143.535510 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -561.892138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.003939 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.085 local terms energy: -147.506167 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -548.401130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.768793 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.008 local terms energy: -139.192337 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -46.084 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: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -612.452955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.452955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.615452 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -167.199833 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.186 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -596.698154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.698154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923932 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -166.416 Base-Backbone interact. energy: 0.468 local terms energy: -159.073815 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.111 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -597.526855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.758060 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.012 local terms energy: -161.001430 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -581.772389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.772389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330260 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.009 local terms energy: -160.389481 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.001 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -584.085795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316269 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.002 local terms energy: -150.499143 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -51.924 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -576.147738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.341033 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.267 local terms energy: -143.532064 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -47.661 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -562.468162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.468162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750534 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.028 local terms energy: -151.933590 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -566.695982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898245 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.001 local terms energy: -144.893694 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -545.919855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.919855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137294 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.004 local terms energy: -137.273938 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -538.435504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703603 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.010 local terms energy: -135.571659 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -613.051107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.051107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.522657 (E_RNA) where: Base-Base interactions energy: -443.435 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.002 local terms energy: -170.683008 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -605.504705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.504705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.694311 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.001 local terms energy: -169.292481 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.629 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -581.452879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.518515 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.001 local terms energy: -151.935561 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -590.418455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874145 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.009 local terms energy: -161.914571 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.929 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: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -574.801037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097772 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.487 local terms energy: -142.138917 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -581.123935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.123935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457928 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.010 local terms energy: -154.746716 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -577.137061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742707 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.006 local terms energy: -151.978559 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -573.068287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412385 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.001 local terms energy: -153.668786 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -546.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.870068 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.042 local terms energy: -139.487025 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -549.256915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727121 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.018 local terms energy: -136.543679 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.619 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -612.651168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.651168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.802758 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.000 local terms energy: -170.028435 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -593.390106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.390106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622956 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.000 local terms energy: -165.795072 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -586.884776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.139109 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.043 local terms energy: -154.850463 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.732 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: 473 Temperature: 1.050000 Total energy: -596.769267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040521 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.124 local terms energy: -159.629548 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -579.103188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595271 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.005 local terms energy: -153.884975 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -577.639477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.639477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.498862 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.001 local terms energy: -153.229697 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -576.678056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864559 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.001 local terms energy: -149.939413 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -569.674577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911812 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.042 local terms energy: -145.352617 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -554.009912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402659 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.001 local terms energy: -146.290343 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -538.847065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462834 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.001 local terms energy: -131.299360 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -621.317914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.317914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.345010 (E_RNA) where: Base-Base interactions energy: -445.781 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.001 local terms energy: -176.390790 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -596.144444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.459342 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.001 local terms energy: -161.047622 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.308 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -599.447194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.447194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295581 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.001 local terms energy: -166.226293 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -576.678418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.072752 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.001 local terms energy: -156.024153 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.890334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215767 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.001 local terms energy: -147.401912 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -578.597381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.883266 (E_RNA) where: Base-Base interactions energy: -434.963 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.002 local terms energy: -143.918285 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -583.805636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.747069 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.001 local terms energy: -154.805745 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.701 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: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -568.665109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159749 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.042 local terms energy: -150.231914 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -559.658379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796189 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -157.694 Base-Backbone interact. energy: 0.070 local terms energy: -143.172017 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -550.744641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.744641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264658 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.220 local terms energy: -138.447336 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -48.897 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -611.758125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.758125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.995554 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.000 local terms energy: -171.319243 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -608.368803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562385 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.010 local terms energy: -166.923738 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -596.664600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947897 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.239 local terms energy: -162.558754 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -590.373579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.373579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460113 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.002 local terms energy: -159.783618 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -585.520839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713596 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.001 local terms energy: -149.609456 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -581.086262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254043 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.007 local terms energy: -151.408115 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -569.324273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610001 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.489 local terms energy: -158.389139 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -571.253693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592155 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.001 local terms energy: -147.181782 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -546.258715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.769361 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.157 local terms energy: -141.044482 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -532.297592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.297592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.898130 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.005 local terms energy: -132.690220 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -46.350 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -618.782558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.782558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.998184 (E_RNA) where: Base-Base interactions energy: -448.813 where: short stacking energy: -173.775 Base-Backbone interact. energy: -0.001 local terms energy: -170.184731 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -47.504 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -603.629058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.629058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876837 (E_RNA) where: Base-Base interactions energy: -443.836 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.002 local terms energy: -160.038919 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -599.230730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734373 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.002 local terms energy: -166.937795 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -593.729209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.980918 (E_RNA) where: Base-Base interactions energy: -433.996 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.000 local terms energy: -159.984215 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -51.943 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -583.659686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928312 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.001 local terms energy: -152.234561 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.515 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: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -577.591991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844575 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.003 local terms energy: -142.645635 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -572.113764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.661272 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.003 local terms energy: -154.127853 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -566.005502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.005502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526493 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -148.702016 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -545.026910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.486324 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.002 local terms energy: -135.812197 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.652 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: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -551.573358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.888804 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.001 local terms energy: -133.752708 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -46.908 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -610.637173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.637173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011037 (E_RNA) where: Base-Base interactions energy: -447.734 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.001 local terms energy: -163.276480 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -605.064001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.480128 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.590 local terms energy: -170.607404 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.264 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: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -600.760259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.760259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.825743 (E_RNA) where: Base-Base interactions energy: -443.560 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.002 local terms energy: -157.264255 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -588.125891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.125891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521857 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -155.529497 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -598.822372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.008097 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.000 local terms energy: -162.210621 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -573.099346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461461 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.003 local terms energy: -151.561073 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -46.494 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: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -570.307883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388892 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.399 local terms energy: -156.022531 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -49.211 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -540.396805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.396805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.613583 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.003 local terms energy: -136.993487 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -545.783838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.923231 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.007 local terms energy: -146.162962 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -557.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395656 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.002 local terms energy: -144.881429 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.859 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -613.422365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.741561 (E_RNA) where: Base-Base interactions energy: -441.700 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.013 local terms energy: -172.027767 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -598.845926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168499 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.002 local terms energy: -154.913318 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.841 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -603.673429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.792069 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.047 local terms energy: -158.786063 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -594.147259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250714 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.680702 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -587.727584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.863116 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.123 local terms energy: -154.661616 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -578.777951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.414675 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.005 local terms energy: -154.498859 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.846 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -562.062079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460982 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -162.890 Base-Backbone interact. energy: 0.076 local terms energy: -146.515667 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -551.154030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.154030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319021 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.173 local terms energy: -143.961963 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -562.949326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.949326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462846 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -140.963145 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -51.015 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -544.852243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.852243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.269501 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -151.384 Base-Backbone interact. energy: 0.261 local terms energy: -145.042871 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -616.152047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.152047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.291256 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.000 local terms energy: -180.249773 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -50.526 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -608.351863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.351863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457506 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.001 local terms energy: -169.025833 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -594.471590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744865 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.041 local terms energy: -155.530900 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -598.848286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.848286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.511301 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.001 local terms energy: -169.282265 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -51.059 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: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -584.058843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549628 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.000 local terms energy: -163.994196 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.491 (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: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -576.197796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.197796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359880 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.003 local terms energy: -156.389511 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -568.842839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.842839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344353 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.043 local terms energy: -147.850704 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.555 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: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -569.387262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886182 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.017 local terms energy: -149.168726 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -547.316507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.316507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702163 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.008 local terms energy: -134.474664 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -551.931827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.931827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.312332 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.023 local terms energy: -145.864076 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -607.650295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.650295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.835219 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.001 local terms energy: -165.380657 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.400178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.655007 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.002 local terms energy: -163.948851 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.167 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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -604.219479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737066 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.010 local terms energy: -163.325840 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.681 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -588.807234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114425 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.000 local terms energy: -155.860478 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -46.600 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -577.893691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.235955 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.412 local terms energy: -145.376365 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -578.628481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165231 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.042 local terms energy: -154.657327 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.425 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -589.151596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.151596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.712976 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.003 local terms energy: -156.722871 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -48.244 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -555.262936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.262936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.527621 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.290 local terms energy: -142.503300 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -557.048438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519233 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.004 local terms energy: -147.847159 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -545.215297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581624 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.290 local terms energy: -135.558448 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -47.445 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -606.082894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413496 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.127 local terms energy: -169.047390 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -606.754897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.754897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.294786 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -178.417124 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -53.060 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -601.499007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681781 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.001 local terms energy: -163.474811 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.374 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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -587.728616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973193 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.281 local terms energy: -156.336010 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.571 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: 481 Temperature: 1.100000 Total energy: -581.845435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100258 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.001 local terms energy: -146.523362 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.726 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -574.261693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.501224 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.014 local terms energy: -152.406069 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -576.631272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996729 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.003 local terms energy: -156.973980 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -559.367630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786801 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.003 local terms energy: -143.084331 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -50.236 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -550.596409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.596409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879595 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.001 local terms energy: -146.341262 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -553.662475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.662475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077289 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.003 local terms energy: -142.522142 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -612.233376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.233376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328062 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.001 local terms energy: -162.952517 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -51.893 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: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -596.176417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478932 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.239 local terms energy: -158.786323 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -589.994063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347902 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.177 local terms energy: -157.339451 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -45.818 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -596.528332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991882 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.041 local terms energy: -163.469361 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -578.947250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369691 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.001 local terms energy: -145.973196 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.546 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -568.870213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113959 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.280 local terms energy: -147.338078 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -569.263277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574124 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.002 local terms energy: -147.782836 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -565.420345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.420345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.853116 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.005 local terms energy: -144.336356 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.533 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: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -558.648795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.869830 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.033 local terms energy: -151.630213 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -48.665 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: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -549.651317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.651317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915213 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.127 local terms energy: -129.998345 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -608.008789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.008789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.153069 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.002 local terms energy: -167.535822 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.776 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -602.043131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206681 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.001 local terms energy: -159.852865 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -598.197662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387333 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.041 local terms energy: -158.226201 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -600.611045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790679 (E_RNA) where: Base-Base interactions energy: -449.083 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.003 local terms energy: -151.703850 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -586.288979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.288979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506044 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.001 local terms energy: -154.116852 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.813 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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -580.702599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.989025 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.032 local terms energy: -156.591623 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -567.383900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666861 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.011 local terms energy: -146.129092 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -567.628041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306501 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.011 local terms energy: -148.352838 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -557.962381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373920 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.001 local terms energy: -144.220757 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -552.020185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.020185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447456 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.002 local terms energy: -145.295013 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -605.554265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.554265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.857725 (E_RNA) where: Base-Base interactions energy: -447.955 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.000 local terms energy: -157.902037 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -603.521892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.521892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.900382 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.001 local terms energy: -172.171044 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -592.262133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465409 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.002 local terms energy: -157.034739 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -589.548375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980936 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -162.366769 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.103 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: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -590.400153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074910 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.001 local terms energy: -166.813778 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -575.743025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.743025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057884 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.035 local terms energy: -159.115316 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -573.434073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.434073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873262 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.006 local terms energy: -155.180049 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -572.638129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858408 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.001 local terms energy: -153.064262 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -553.400708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.839410 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.000 local terms energy: -144.093586 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -553.252838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.252838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.848663 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.001 local terms energy: -157.566473 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.889 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: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -614.621661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.621661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.704470 (E_RNA) where: Base-Base interactions energy: -450.424 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.003 local terms energy: -164.277369 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -600.227549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.227549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579145 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.005 local terms energy: -157.921020 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -601.538837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740486 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.007 local terms energy: -166.396813 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.735 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -588.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404735 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.292 local terms energy: -150.128728 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.630 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: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -582.125396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.125396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823668 (E_RNA) where: Base-Base interactions energy: -417.790 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.041 local terms energy: -164.992065 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.254 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -575.853469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.853469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104573 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.013 local terms energy: -151.541368 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -561.676720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034574 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.006 local terms energy: -141.854632 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -563.367654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.628135 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.001 local terms energy: -132.985398 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -10.427 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.311 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: 485 Temperature: 1.300000 Total energy: -548.082176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.082176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.212004 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.001 local terms energy: -152.009448 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -547.119734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.119734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.313758 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.003 local terms energy: -139.171836 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -609.261386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555735 (E_RNA) where: Base-Base interactions energy: -446.886 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.001 local terms energy: -162.668280 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -606.639331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.639331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056813 (E_RNA) where: Base-Base interactions energy: -443.843 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.450 local terms energy: -162.763883 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -599.113171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.242201 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.003 local terms energy: -161.278358 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.882 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -582.521204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896055 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.001 local terms energy: -152.227830 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.312 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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -574.175217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433034 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -163.132 Base-Backbone interact. energy: 0.376 local terms energy: -148.397975 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -589.104617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415667 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.000 local terms energy: -161.059413 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -564.165586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.590912 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.042 local terms energy: -158.386970 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -568.133178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.133178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473917 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -144.468404 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.360 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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -557.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349818 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.157 local terms energy: -148.823970 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -539.848571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.848571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.324267 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.008 local terms energy: -138.006962 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -46.866 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: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -609.196266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.196266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.276951 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.002 local terms energy: -165.875530 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.431 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -609.225610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.225610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382215 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.001 local terms energy: -161.423184 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -592.732444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987946 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.158 local terms energy: -163.223719 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -588.069079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.222951 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.003 local terms energy: -151.380379 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -582.663483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123233 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.030 local terms energy: -159.218667 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -578.488844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525966 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.000 local terms energy: -151.438552 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -577.189865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260127 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.001 local terms energy: -159.153761 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.669 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -556.849306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.849306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382819 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.003 local terms energy: -137.310516 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -559.410308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.410308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043056 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.001 local terms energy: -135.162937 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -583.408407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635495 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.002 local terms energy: -156.396625 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.220 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -599.681571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960335 (E_RNA) where: Base-Base interactions energy: -436.892 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.239 local terms energy: -162.828983 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -602.843930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.964280 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.001 local terms energy: -161.207057 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -602.283734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.419285 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.002 local terms energy: -164.189430 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -583.734604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970566 (E_RNA) where: Base-Base interactions energy: -437.792 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.001 local terms energy: -146.177871 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -577.722675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030381 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.083 local terms energy: -152.007884 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -570.514220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604026 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.007 local terms energy: -155.518432 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -559.669982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.838072 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.027 local terms energy: -137.132846 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -573.336083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996959 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.038 local terms energy: -150.577043 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.891 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -569.394066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.132926 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -148.467379 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -552.522031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.053431 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.247 local terms energy: -140.656966 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.880 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: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -612.914386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.914386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.263985 (E_RNA) where: Base-Base interactions energy: -446.525 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.007 local terms energy: -166.732595 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.199 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -606.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830114 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.014 local terms energy: -163.960835 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -596.834220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.207968 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.001 local terms energy: -168.437417 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -583.329198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508055 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.003 local terms energy: -149.425425 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -49.878 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -577.618791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.372041 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -162.662 Base-Backbone interact. energy: 0.590 local terms energy: -163.424459 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -577.276107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764362 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.002 local terms energy: -151.807740 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -570.258426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.258426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396911 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.000 local terms energy: -148.784139 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -565.006714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.679665 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.003 local terms energy: -143.654562 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -572.550037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.550037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769146 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.249 local terms energy: -142.399798 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -544.442374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.442374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.043465 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.022 local terms energy: -147.403520 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -600.305287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.538463 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.004 local terms energy: -162.928246 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.886 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: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -603.408979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.408979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.673036 (E_RNA) where: Base-Base interactions energy: -447.597 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -156.075725 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -592.562263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.562263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683831 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.017 local terms energy: -157.488643 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -589.113138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244983 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.002 local terms energy: -150.213264 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -579.852422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.032983 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -162.899 Base-Backbone interact. energy: 0.079 local terms energy: -145.072167 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -573.103794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691361 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.000 local terms energy: -148.222400 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -577.817907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.817907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944995 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.001 local terms energy: -157.601703 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -545.719916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.719916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207448 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.396 local terms energy: -138.120872 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -555.955408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.955408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511693 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.001 local terms energy: -147.088441 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -547.657002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.657002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.234140 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.021 local terms energy: -136.094594 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -614.358040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.358040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.585496 (E_RNA) where: Base-Base interactions energy: -447.410 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -167.175200 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -597.175841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.175841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581902 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.001 local terms energy: -160.176691 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -597.862321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078687 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.001 local terms energy: -153.419967 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.722 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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -596.347285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379871 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.658447 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -52.124 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: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -573.237528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.424352 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.044 local terms energy: -145.466022 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -567.499278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.499278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087023 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.001 local terms energy: -145.151201 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -572.985439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.985439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262689 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.002 local terms energy: -153.188123 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.371 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: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -545.805510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260358 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.854 local terms energy: -140.063264 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -48.887 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -539.664810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.664810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401827 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.180 local terms energy: -146.715333 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -536.029758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986345 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.007 local terms energy: -136.195442 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -599.045539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209215 (E_RNA) where: Base-Base interactions energy: -447.595 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.002 local terms energy: -151.613011 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.873 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: 492 Temperature: 0.950000 Total energy: -608.824812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896433 (E_RNA) where: Base-Base interactions energy: -443.132 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.003 local terms energy: -165.761942 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -52.122 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -596.238752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.363408 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.041 local terms energy: -159.333996 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -589.489622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903002 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.002 local terms energy: -156.108677 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -595.905469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412230 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.007 local terms energy: -159.855847 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -581.362759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889460 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -159.135 Base-Backbone interact. energy: 0.912 local terms energy: -157.804799 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -51.120 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -561.738548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216674 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.000 local terms energy: -143.722780 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -48.216 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -582.291029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.291029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557375 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.001 local terms energy: -144.848624 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -532.099599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.099599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.641614 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.045 local terms energy: -129.207040 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -543.859720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.859720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079921 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.281 local terms energy: -134.774962 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -607.404961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.673495 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.124 local terms energy: -174.539743 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -611.770625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.978471 (E_RNA) where: Base-Base interactions energy: -448.997 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.239 local terms energy: -162.743207 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.909 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: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -591.949631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.016747 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.001 local terms energy: -160.824594 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -588.021562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171178 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.002 local terms energy: -152.621335 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.150 (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: 493 Temperature: 1.100000 Total energy: -590.800625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933640 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.002 local terms energy: -160.200418 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -580.387583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714691 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.001 local terms energy: -159.091223 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -567.203091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.203091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560597 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.587 local terms energy: -146.069127 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -568.757274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093757 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.339 local terms energy: -146.396591 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.662 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: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -525.292326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179900 (E_RNA) where: Base-Base interactions energy: -395.023 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.008 local terms energy: -131.148903 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -538.442503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665255 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.001 local terms energy: -129.109140 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -607.597162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.789534 (E_RNA) where: Base-Base interactions energy: -450.209 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.001 local terms energy: -157.579623 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -599.685442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976874 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.000 local terms energy: -163.414394 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -48.051 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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -602.194953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615126 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -172.122 Base-Backbone interact. energy: 1.014 local terms energy: -160.546313 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.584 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -588.904444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183710 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -156.440262 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.469 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -585.070434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.869720 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.006 local terms energy: -156.607420 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.700 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: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -586.190183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371994 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -156.198286 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -572.007899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.477716 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.002 local terms energy: -142.638386 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -50.183 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -559.127666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158629 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.002 local terms energy: -143.382990 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -47.718 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: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -548.958919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.223961 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.058 local terms energy: -151.294584 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -517.514790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.989116 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.002 local terms energy: -137.042534 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -47.158 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -616.263611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.263611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.695534 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.000 local terms energy: -167.254021 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.561 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: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -603.140386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262311 (E_RNA) where: Base-Base interactions energy: -443.737 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.012 local terms energy: -159.513121 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -600.007811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.007811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.412379 (E_RNA) where: Base-Base interactions energy: -446.182 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.003 local terms energy: -154.227020 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -596.478815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724789 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.245 local terms energy: -171.095766 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -584.604987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.902761 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.004 local terms energy: -144.801439 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -572.192317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463048 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.315 local terms energy: -145.881177 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -47.401 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: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -589.234181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.547315 (E_RNA) where: Base-Base interactions energy: -438.301 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.240 local terms energy: -151.006634 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -552.553533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.553533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233149 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.008 local terms energy: -144.337832 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -547.294483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.024455 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.001 local terms energy: -134.727055 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -496.057847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.057847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.936782 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.037 local terms energy: -110.747439 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -42.436 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -611.209594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.209594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.299647 (E_RNA) where: Base-Base interactions energy: -445.363 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.023 local terms energy: -165.913672 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -601.386095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515214 (E_RNA) where: Base-Base interactions energy: -449.138 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.247 local terms energy: -153.137140 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -596.172290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406579 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.001 local terms energy: -157.948194 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -590.855372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940803 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.001 local terms energy: -153.930894 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -579.022132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142426 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.001 local terms energy: -151.009829 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -581.616024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.616024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.064081 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -169.449 Base-Backbone interact. energy: 0.210 local terms energy: -154.807899 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -46.960 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -572.321401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581388 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.003 local terms energy: -151.303484 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -573.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136566 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -150.478032 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.109 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: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -556.954505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.954505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622094 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.002 local terms energy: -141.030522 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.668 (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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -485.194103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.194103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.239056 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -134.790 Base-Backbone interact. energy: 0.544 local terms energy: -134.747819 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -606.659300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.659300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902522 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.000 local terms energy: -169.479523 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -606.218928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.218928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387923 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.001 local terms energy: -164.717569 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -605.959905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.338183 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.239 local terms energy: -168.718575 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -51.450 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: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -595.072616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357410 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.001 local terms energy: -154.856090 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.285 (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: 497 Temperature: 1.100000 Total energy: -583.469063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506521 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.001 local terms energy: -148.818054 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -579.652887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087502 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.003 local terms energy: -152.763039 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -565.719927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019608 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.002 local terms energy: -153.811276 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.067 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: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -575.023805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.023805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601944 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.290 local terms energy: -147.272557 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -557.260334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.260334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689382 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.177 local terms energy: -138.833766 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -488.692671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.692671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033504 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.123 local terms energy: -124.146052 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 1.341 (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: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -615.542384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.542384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.687179 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.009 local terms energy: -174.020330 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -600.959674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171080 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -156.961285 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.238 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: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -595.340162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.662476 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.001 local terms energy: -164.780786 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.541 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: 498 Temperature: 1.050000 Total energy: -602.068693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.244470 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -159.852028 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -50.852 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: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -577.420365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930940 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.124 local terms energy: -146.875983 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -585.742772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102437 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.004 local terms energy: -158.710695 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.348 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: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -573.895990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270176 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.001 local terms energy: -156.085280 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.862 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: 498 Temperature: 1.250000 Total energy: -562.000207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.139702 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.000 local terms energy: -142.971493 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -556.125669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.125669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.686693 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.026 local terms energy: -140.686853 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -490.709525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.697827 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.091 local terms energy: -130.968659 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 3.988 (S_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: 499 Temperature: 0.900000 Total energy: -604.133842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.265275 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.447 local terms energy: -163.176513 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -601.294620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.294620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.445489 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -160.455567 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -595.149110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440157 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.000 local terms energy: -153.681067 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -52.570 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: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -590.982373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.982373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430667 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -164.215 Base-Backbone interact. energy: 0.021 local terms energy: -162.495505 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -587.118090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.118090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449267 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.007 local terms energy: -156.035452 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -573.424381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869881 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.001 local terms energy: -147.056309 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -49.094 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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -572.390668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376339 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.003 local terms energy: -152.372395 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -565.140835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450539 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.281 local terms energy: -138.921434 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -558.845002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.845002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356093 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.149 local terms energy: -142.125368 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -494.148637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.148637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.378750 (E_RNA) where: Base-Base interactions energy: -356.315 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.596 local terms energy: -138.467516 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 1.230 (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: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -605.849010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.849010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.968443 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.001 local terms energy: -165.865891 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.686 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -602.845610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.462650 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.009 local terms energy: -163.321984 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -598.911860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.911860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101533 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.044 local terms energy: -159.801670 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -587.252856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.252856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660683 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.003 local terms energy: -151.671659 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -589.743926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237707 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.000 local terms energy: -164.357207 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -574.687023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245920 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.005 local terms energy: -152.755094 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.525 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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -558.521587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.885588 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.124 local terms energy: -145.079399 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.717 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: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -566.179560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423125 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.000 local terms energy: -150.922233 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -511.388570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.388570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.431765 (E_RNA) where: Base-Base interactions energy: -381.372 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.140 local terms energy: -132.919697 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 3.043 (S_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: 500 Temperature: 1.350000 Total energy: -534.343841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.343841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.974962 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.003 local terms energy: -139.774772 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -615.697521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.697521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.791043 (E_RNA) where: Base-Base interactions energy: -445.830 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.043 local terms energy: -169.918285 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -611.873118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.873118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.035192 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -175.093 Base-Backbone interact. energy: -0.000 local terms energy: -163.546931 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.065 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: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -597.953207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.044552 (E_RNA) where: Base-Base interactions energy: -448.284 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.000 local terms energy: -153.119261 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -592.856065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164147 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.002 local terms energy: -158.437651 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.717 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: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -577.444011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.444011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910823 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -164.318 Base-Backbone interact. energy: 0.843 local terms energy: -155.614001 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -585.059771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423755 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.001 local terms energy: -155.889730 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.470 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: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -557.069954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.626227 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.002 local terms energy: -137.303972 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -47.610 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: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -559.434174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057268 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.104 local terms energy: -145.342057 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -500.170990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.626757 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.829 local terms energy: -137.507539 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -542.292373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.292373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.672496 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.003 local terms energy: -136.294839 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13928413 moves confirmed later: 14130697 all moves confirmed: 28059110 percent of confirmed moves: 3.507389 current total energy: -542.666247 recalc. total energy: -542.666247 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13895796 moves confirmed later: 14085202 all moves confirmed: 27980998 percent of confirmed moves: 3.497625 current total energy: -579.141451 recalc. total energy: -579.141451 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14341382 moves confirmed later: 14551748 all moves confirmed: 28893130 percent of confirmed moves: 3.611641 current total energy: -564.151304 recalc. total energy: -564.151304 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14343056 moves confirmed later: 14552110 all moves confirmed: 28895166 percent of confirmed moves: 3.611896 current total energy: -562.676420 recalc. total energy: -562.676420 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15543503 moves confirmed later: 15771798 all moves confirmed: 31315301 percent of confirmed moves: 3.914413 current total energy: -521.067029 recalc. total energy: -521.067029 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15763675 moves confirmed later: 15994876 all moves confirmed: 31758551 percent of confirmed moves: 3.969819 current total energy: -557.654501 recalc. total energy: -557.654501 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14611442 moves confirmed later: 14823596 all moves confirmed: 29435038 percent of confirmed moves: 3.679380 current total energy: -511.601231 recalc. total energy: -511.601231 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13670021 moves confirmed later: 13849945 all moves confirmed: 27519966 percent of confirmed moves: 3.439996 current total energy: -496.715104 recalc. total energy: -496.715104 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13802100 moves confirmed later: 13992285 all moves confirmed: 27794385 percent of confirmed moves: 3.474298 current total energy: -464.698288 recalc. total energy: -464.698288 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13771916 moves confirmed later: 13962829 all moves confirmed: 27734745 percent of confirmed moves: 3.466843 current total energy: -472.338591 recalc. total energy: -472.338591 out arg RESULTS//1/H91-6640f423_01 Time of doing 8000000 iterations: 3956.205 seconds