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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H8-a490e508/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H8-a490e508/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -414.267541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.267541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.345075 (E_RNA) where: Base-Base interactions energy: -294.178 where: short stacking energy: -106.776 Base-Backbone interact. energy: -0.007 local terms energy: -134.784033 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -353.213284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.213284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.663314 (E_RNA) where: Base-Base interactions energy: -248.747 where: short stacking energy: -96.461 Base-Backbone interact. energy: -1.623 local terms energy: -110.946755 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 7.450 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -324.410541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.410541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863286 (E_RNA) where: Base-Base interactions energy: -233.893 where: short stacking energy: -80.061 Base-Backbone interact. energy: -0.541 local terms energy: -104.396326 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -316.928572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.928572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.993563 (E_RNA) where: Base-Base interactions energy: -218.514 where: short stacking energy: -72.195 Base-Backbone interact. energy: 0.241 local terms energy: -107.746775 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -308.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.064334 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.555 local terms energy: -113.313097 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 23.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -316.379174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.379174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048427 (E_RNA) where: Base-Base interactions energy: -233.248 where: short stacking energy: -91.631 Base-Backbone interact. energy: 0.252 local terms energy: -99.052362 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 15.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -388.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.319918 (E_RNA) where: Base-Base interactions energy: -279.403 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.600 local terms energy: -120.316375 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 11.323 (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: 2 Temperature: 1.250000 Total energy: -320.259834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.259834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.553520 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.773 local terms energy: -109.627750 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 16.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -221.753594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.753594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.852817 (E_RNA) where: Base-Base interactions energy: -149.250 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.276 local terms energy: -87.326655 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 15.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -250.644942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.644942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.824433 (E_RNA) where: Base-Base interactions energy: -181.273 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.346 local terms energy: -90.205788 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 21.179 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -438.121571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.121571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.171750 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.015 local terms energy: -142.417549 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -363.623523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.623523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453369 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -103.372 Base-Backbone interact. energy: 0.055 local terms energy: -120.087307 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 17.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -378.204799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.204799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008007 (E_RNA) where: Base-Base interactions energy: -275.134 where: short stacking energy: -112.460 Base-Backbone interact. energy: 0.743 local terms energy: -118.617114 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 14.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -373.613369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.613369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.841226 (E_RNA) where: Base-Base interactions energy: -279.412 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.116 local terms energy: -99.313675 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -369.551949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.551949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827511 (E_RNA) where: Base-Base interactions energy: -282.877 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.166 local terms energy: -101.359147 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -395.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.813555 (E_RNA) where: Base-Base interactions energy: -296.007 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.456 local terms energy: -107.350777 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -358.095838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.095838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.765803 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -93.643 Base-Backbone interact. energy: 1.941 local terms energy: -118.714871 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -378.042767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.042767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.919883 (E_RNA) where: Base-Base interactions energy: -273.638 where: short stacking energy: -106.692 Base-Backbone interact. energy: -0.202 local terms energy: -115.080013 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 10.877 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -282.003200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.003200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.667671 (E_RNA) where: Base-Base interactions energy: -206.324 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.747 local terms energy: -90.596733 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 15.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -343.847181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.847181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.906867 (E_RNA) where: Base-Base interactions energy: -270.709 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.367 local terms energy: -88.807507 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 15.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -421.392086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.392086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.278015 (E_RNA) where: Base-Base interactions energy: -303.570 where: short stacking energy: -119.013 Base-Backbone interact. energy: 0.551 local terms energy: -130.258496 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 11.886 (S_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: 4 Temperature: 0.950000 Total energy: -415.648766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.648766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385844 (E_RNA) where: Base-Base interactions energy: -309.018 where: short stacking energy: -117.859 Base-Backbone interact. energy: 0.940 local terms energy: -121.362541 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 13.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -405.780272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.780272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.749099 (E_RNA) where: Base-Base interactions energy: -285.796 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.228 local terms energy: -127.724748 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -377.160138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.246402 (E_RNA) where: Base-Base interactions energy: -274.058 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.596 local terms energy: -114.883988 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -427.696141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.696141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.165542 (E_RNA) where: Base-Base interactions energy: -320.325 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.320 local terms energy: -117.520257 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 10.469 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -372.693227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.693227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.297122 (E_RNA) where: Base-Base interactions energy: -273.223 where: short stacking energy: -111.482 Base-Backbone interact. energy: -0.464 local terms energy: -114.610104 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 15.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -383.455408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.476280 (E_RNA) where: Base-Base interactions energy: -276.394 where: short stacking energy: -104.447 Base-Backbone interact. energy: -1.002 local terms energy: -114.080807 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -380.793680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.793680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.831559 (E_RNA) where: Base-Base interactions energy: -275.940 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.090 local terms energy: -118.832763 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -329.748983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.748983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.999036 (E_RNA) where: Base-Base interactions energy: -241.227 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.238 local terms energy: -105.657246 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -374.351555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.351555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.571830 (E_RNA) where: Base-Base interactions energy: -274.178 where: short stacking energy: -90.863 Base-Backbone interact. energy: -0.577 local terms energy: -112.262538 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -437.363803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.363803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.526174 (E_RNA) where: Base-Base interactions energy: -309.791 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.167 local terms energy: -136.567929 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -455.267785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.267785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.590764 (E_RNA) where: Base-Base interactions energy: -335.305 where: short stacking energy: -122.307 Base-Backbone interact. energy: -0.112 local terms energy: -125.173203 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -436.720598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.720598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.401985 (E_RNA) where: Base-Base interactions energy: -316.202 where: short stacking energy: -115.063 Base-Backbone interact. energy: -0.199 local terms energy: -128.000166 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 7.681 (S_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: 5 Temperature: 1.050000 Total energy: -445.462479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.462479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040897 (E_RNA) where: Base-Base interactions energy: -329.486 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.619 local terms energy: -126.935584 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 11.578 (S_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: -366.091552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054800 (E_RNA) where: Base-Base interactions energy: -275.904 where: short stacking energy: -105.825 Base-Backbone interact. energy: -0.798 local terms energy: -110.481864 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 19.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -370.757327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.310101 (E_RNA) where: Base-Base interactions energy: -276.996 where: short stacking energy: -108.482 Base-Backbone interact. energy: -1.133 local terms energy: -113.181426 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 20.553 (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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -427.079723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.079723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.189810 (E_RNA) where: Base-Base interactions energy: -323.711 where: short stacking energy: -117.259 Base-Backbone interact. energy: -0.348 local terms energy: -114.131044 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 11.110 (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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -393.118670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.714646 (E_RNA) where: Base-Base interactions energy: -293.193 where: short stacking energy: -96.460 Base-Backbone interact. energy: 0.252 local terms energy: -109.774153 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 9.596 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -352.307227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.307227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.903633 (E_RNA) where: Base-Base interactions energy: -262.883 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.404 local terms energy: -104.059935 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -427.614015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.072967 (E_RNA) where: Base-Base interactions energy: -320.662 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.678 local terms energy: -117.453266 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -476.658918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.658918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.257741 (E_RNA) where: Base-Base interactions energy: -351.364 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.202 local terms energy: -131.691652 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -446.450641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.450641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.415309 (E_RNA) where: Base-Base interactions energy: -321.705 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.072 local terms energy: -135.638830 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -443.624298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.624298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.819272 (E_RNA) where: Base-Base interactions energy: -328.382 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.073 local terms energy: -123.365050 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 8.195 (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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -436.108304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.108304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.088086 (E_RNA) where: Base-Base interactions energy: -324.209 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.170 local terms energy: -117.708712 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -371.948027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.948027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628819 (E_RNA) where: Base-Base interactions energy: -276.680 where: short stacking energy: -112.064 Base-Backbone interact. energy: -1.082 local terms energy: -121.936397 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 25.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -408.077914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.077914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.774498 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.648 local terms energy: -122.484253 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -445.042087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.042087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269365 (E_RNA) where: Base-Base interactions energy: -325.853 where: short stacking energy: -126.529 Base-Backbone interact. energy: -1.094 local terms energy: -129.528189 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 11.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -393.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.661187 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -112.097 Base-Backbone interact. energy: -1.284 local terms energy: -93.932706 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 7.875 (S_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: 6 Temperature: 1.300000 Total energy: -429.858202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.858202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.378216 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.382 local terms energy: -99.997595 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -36.814 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: 6 Temperature: 1.350000 Total energy: -396.224267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.224267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.734619 (E_RNA) where: Base-Base interactions energy: -292.719 where: short stacking energy: -109.850 Base-Backbone interact. energy: 2.727 local terms energy: -117.742269 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 11.510 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -475.668738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.668738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.790752 (E_RNA) where: Base-Base interactions energy: -362.819 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.288 local terms energy: -119.961100 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -446.277134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.277134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.719578 (E_RNA) where: Base-Base interactions energy: -325.758 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.124 local terms energy: -127.838126 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -445.430338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.430338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.915038 (E_RNA) where: Base-Base interactions energy: -317.530 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.699 local terms energy: -137.685112 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -430.874558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.874558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866266 (E_RNA) where: Base-Base interactions energy: -319.502 where: short stacking energy: -124.456 Base-Backbone interact. energy: 0.201 local terms energy: -125.565047 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 13.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -388.347115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.347115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.652144 (E_RNA) where: Base-Base interactions energy: -285.627 where: short stacking energy: -117.852 Base-Backbone interact. energy: -1.201 local terms energy: -120.824227 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 19.305 (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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -441.060745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.060745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.696081 (E_RNA) where: Base-Base interactions energy: -323.333 where: short stacking energy: -117.475 Base-Backbone interact. energy: -1.386 local terms energy: -123.494309 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -388.361800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.361800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.032842 (E_RNA) where: Base-Base interactions energy: -284.150 where: short stacking energy: -112.650 Base-Backbone interact. energy: -0.141 local terms energy: -114.741992 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -452.217207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.217207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.337743 (E_RNA) where: Base-Base interactions energy: -332.548 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.717 local terms energy: -125.072638 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -394.744408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.744408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.926093 (E_RNA) where: Base-Base interactions energy: -282.057 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.080 local terms energy: -125.082268 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -443.924169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.924169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.291689 (E_RNA) where: Base-Base interactions energy: -332.399 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.430 local terms energy: -119.913209 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -488.267812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.267812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.691125 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.057 local terms energy: -131.036950 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -471.188360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.114871 (E_RNA) where: Base-Base interactions energy: -348.926 where: short stacking energy: -142.854 Base-Backbone interact. energy: 1.325 local terms energy: -133.514447 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -468.258404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.258404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.940431 (E_RNA) where: Base-Base interactions energy: -346.418 where: short stacking energy: -131.838 Base-Backbone interact. energy: 0.137 local terms energy: -127.659201 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 5.682 (S_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: 8 Temperature: 1.050000 Total energy: -440.389246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.389246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.756916 (E_RNA) where: Base-Base interactions energy: -315.140 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.020 local terms energy: -131.597289 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -493.410160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.410160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.865798 (E_RNA) where: Base-Base interactions energy: -353.900 where: short stacking energy: -141.237 Base-Backbone interact. energy: -1.088 local terms energy: -145.104062 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -379.876138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.231971 (E_RNA) where: Base-Base interactions energy: -294.509 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.318 local terms energy: -104.404646 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 19.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -447.520453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.520453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.939474 (E_RNA) where: Base-Base interactions energy: -328.596 where: short stacking energy: -126.653 Base-Backbone interact. energy: -0.436 local terms energy: -126.619413 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -393.491657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.491657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.718759 (E_RNA) where: Base-Base interactions energy: -285.685 where: short stacking energy: -98.265 Base-Backbone interact. energy: 1.366 local terms energy: -118.400298 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -482.327473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.327473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.857625 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.547 local terms energy: -135.055439 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.679211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.679211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.619496 (E_RNA) where: Base-Base interactions energy: -278.617 where: short stacking energy: -110.359 Base-Backbone interact. energy: -1.212 local terms energy: -106.789878 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 11.940 (S_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: 9 Temperature: 0.900000 Total energy: -490.057746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.057746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418126 (E_RNA) where: Base-Base interactions energy: -360.438 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.221 local terms energy: -138.758539 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 9.360 (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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -478.336371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213402 (E_RNA) where: Base-Base interactions energy: -355.015 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.175 local terms energy: -128.022982 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -511.866699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.866699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.321155 (E_RNA) where: Base-Base interactions energy: -369.586 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.335 local terms energy: -145.893623 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -471.694893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.437247 (E_RNA) where: Base-Base interactions energy: -345.012 where: short stacking energy: -124.489 Base-Backbone interact. energy: -0.721 local terms energy: -130.703451 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -446.359946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.359946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.936445 (E_RNA) where: Base-Base interactions energy: -326.789 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.002 local terms energy: -123.145027 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -467.590082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.590082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069190 (E_RNA) where: Base-Base interactions energy: -343.698 where: short stacking energy: -131.348 Base-Backbone interact. energy: 0.278 local terms energy: -128.658004 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -375.093594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.093594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.284068 (E_RNA) where: Base-Base interactions energy: -282.959 where: short stacking energy: -110.408 Base-Backbone interact. energy: -1.485 local terms energy: -108.839679 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 18.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -512.485006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.485006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644725 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.630 local terms energy: -147.741134 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 6.160 (S_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: 9 Temperature: 1.300000 Total energy: -391.319121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.319121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.860723 (E_RNA) where: Base-Base interactions energy: -287.934 where: short stacking energy: -109.725 Base-Backbone interact. energy: 0.658 local terms energy: -117.585071 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 13.542 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -366.362710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.549786 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -95.815 Base-Backbone interact. energy: 0.231 local terms energy: -117.303647 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 17.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -502.204269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.835984 (E_RNA) where: Base-Base interactions energy: -366.129 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.618 local terms energy: -143.089341 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -476.626704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.543571 (E_RNA) where: Base-Base interactions energy: -346.950 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.004 local terms energy: -133.589566 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -481.027667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.027667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288093 (E_RNA) where: Base-Base interactions energy: -345.568 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.657 local terms energy: -138.063917 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -501.647372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.647372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129619 (E_RNA) where: Base-Base interactions energy: -365.755 where: short stacking energy: -136.544 Base-Backbone interact. energy: 0.032 local terms energy: -142.841490 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -492.517359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.517359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.336630 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.465 local terms energy: -141.688626 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -443.757991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.757991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.722728 (E_RNA) where: Base-Base interactions energy: -323.777 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.004 local terms energy: -124.941715 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -32.046 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -508.111421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.111421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.276354 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -144.315 Base-Backbone interact. energy: 0.577 local terms energy: -134.607561 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -364.042155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.042155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295543 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -108.463 Base-Backbone interact. energy: 0.689 local terms energy: -115.260426 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 17.253 (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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -376.628684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.628684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.817189 (E_RNA) where: Base-Base interactions energy: -277.647 where: short stacking energy: -108.605 Base-Backbone interact. energy: 0.639 local terms energy: -110.809296 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 11.189 (S_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: 10 Temperature: 1.350000 Total energy: -423.008804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.008804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.429590 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.381 local terms energy: -125.457223 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -496.040147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.662959 (E_RNA) where: Base-Base interactions energy: -353.473 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.410 local terms energy: -146.780559 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -503.992276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.992276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.375312 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -136.925 Base-Backbone interact. energy: -1.570 local terms energy: -139.439942 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -448.000192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.000192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.291757 (E_RNA) where: Base-Base interactions energy: -329.891 where: short stacking energy: -128.739 Base-Backbone interact. energy: -1.096 local terms energy: -127.304834 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -518.981228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.981228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.840033 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.714 local terms energy: -137.401044 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 7.859 (S_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: -502.752554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.752554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714570 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.006 local terms energy: -139.446911 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -521.397194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.397194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.560725 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.426 local terms energy: -142.395247 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -439.439712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.439712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.782164 (E_RNA) where: Base-Base interactions energy: -326.412 where: short stacking energy: -118.384 Base-Backbone interact. energy: 0.139 local terms energy: -120.508775 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 7.342 (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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -386.000288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.000288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.485610 (E_RNA) where: Base-Base interactions energy: -291.109 where: short stacking energy: -107.576 Base-Backbone interact. energy: 0.058 local terms energy: -112.435226 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 17.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -420.701148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.701148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.334069 (E_RNA) where: Base-Base interactions energy: -309.117 where: short stacking energy: -122.645 Base-Backbone interact. energy: 1.378 local terms energy: -122.595241 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 9.633 (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: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -486.720968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.789381 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.103 local terms energy: -128.144327 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -495.659383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.659383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.546998 (E_RNA) where: Base-Base interactions energy: -365.501 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.610 local terms energy: -140.435282 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 10.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -511.717444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.717444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.653571 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.242 local terms energy: -153.447669 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -516.187375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.187375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866879 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -143.137 Base-Backbone interact. energy: -1.747 local terms energy: -148.034657 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -460.974087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.974087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.358229 (E_RNA) where: Base-Base interactions energy: -332.690 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.767 local terms energy: -137.901875 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 10.384 (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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -527.371869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129328 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.360 local terms energy: -124.056814 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -504.092831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.092831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.557109 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.514 local terms energy: -137.665517 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -409.219839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.219839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.605070 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -118.627 Base-Backbone interact. energy: -1.075 local terms energy: -113.325485 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 16.385 (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: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -423.790585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.790585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.438602 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -125.709 Base-Backbone interact. energy: 0.260 local terms energy: -113.527135 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 8.648 (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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -482.424278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.424278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.661439 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -127.809 Base-Backbone interact. energy: -0.087 local terms energy: -135.636934 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -410.688270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.688270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.080003 (E_RNA) where: Base-Base interactions energy: -312.069 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.602 local terms energy: -111.408854 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 13.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -499.799065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.799065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.522967 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.787 local terms energy: -140.479091 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -520.370351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.370351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.244883 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -145.842 Base-Backbone interact. energy: 0.364 local terms energy: -152.801100 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -504.292669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.292669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.033839 (E_RNA) where: Base-Base interactions energy: -379.025 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.447 local terms energy: -130.219123 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -542.509991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.509991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.261618 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.316 local terms energy: -148.811774 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -39.371 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -469.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443002 (E_RNA) where: Base-Base interactions energy: -345.186 where: short stacking energy: -130.814 Base-Backbone interact. energy: 0.159 local terms energy: -134.415246 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -494.024723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.024723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.865654 (E_RNA) where: Base-Base interactions energy: -359.716 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.309 local terms energy: -139.840696 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 5.841 (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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -418.676053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.676053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.127931 (E_RNA) where: Base-Base interactions energy: -303.469 where: short stacking energy: -116.559 Base-Backbone interact. energy: 0.688 local terms energy: -129.346731 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -535.096386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165599 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.313 local terms energy: -140.884113 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -430.841450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.841450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.382323 (E_RNA) where: Base-Base interactions energy: -322.923 where: short stacking energy: -121.839 Base-Backbone interact. energy: 0.665 local terms energy: -113.124054 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -385.605765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.605765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.207102 (E_RNA) where: Base-Base interactions energy: -278.403 where: short stacking energy: -107.141 Base-Backbone interact. energy: 2.901 local terms energy: -118.704781 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 8.601 (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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -533.949909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.957651 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -150.242 Base-Backbone interact. energy: -1.577 local terms energy: -153.415024 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -491.098717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.098717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.768488 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -125.331 Base-Backbone interact. energy: 1.045 local terms energy: -131.082270 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -554.434501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.434501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878683 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.425 local terms energy: -148.646436 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.591 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -508.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470790 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.660 local terms energy: -132.740974 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -512.515110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.856056 (E_RNA) where: Base-Base interactions energy: -378.967 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.849 local terms energy: -136.039679 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 3.341 (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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -429.732758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.732758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.838262 (E_RNA) where: Base-Base interactions energy: -308.319 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.282 local terms energy: -128.238028 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -553.535854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.496820 (E_RNA) where: Base-Base interactions energy: -399.951 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.005 local terms energy: -154.540931 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -386.904257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.904257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.045867 (E_RNA) where: Base-Base interactions energy: -288.746 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.546 local terms energy: -115.754159 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 18.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -416.081697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.081697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.574248 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -117.897 Base-Backbone interact. energy: 5.918 local terms energy: -121.346392 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 6.493 (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: 14 Temperature: 1.350000 Total energy: -407.227394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.227394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.807885 (E_RNA) where: Base-Base interactions energy: -306.378 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.061 local terms energy: -112.369287 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 11.580 (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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -535.614922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.614922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145685 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -148.458 Base-Backbone interact. energy: -1.283 local terms energy: -159.301083 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -574.508352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874180 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.648 local terms energy: -147.914691 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -487.057123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.057123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140899 (E_RNA) where: Base-Base interactions energy: -360.682 where: short stacking energy: -133.517 Base-Backbone interact. energy: 1.398 local terms energy: -131.856844 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -512.231549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.231549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700118 (E_RNA) where: Base-Base interactions energy: -373.864 where: short stacking energy: -146.970 Base-Backbone interact. energy: 1.411 local terms energy: -143.247412 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -504.326592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.918032 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.323 local terms energy: -136.527838 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -40.841 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -564.294965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411868 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.042 local terms energy: -150.621975 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -402.902836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.902836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.678312 (E_RNA) where: Base-Base interactions energy: -295.945 where: short stacking energy: -102.209 Base-Backbone interact. energy: 0.085 local terms energy: -110.818007 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 3.775 (S_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: -418.430576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.430576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.300324 (E_RNA) where: Base-Base interactions energy: -296.351 where: short stacking energy: -102.516 Base-Backbone interact. energy: 0.977 local terms energy: -128.926118 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 5.870 (S_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: 15 Temperature: 1.300000 Total energy: -383.572557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.572557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.157550 (E_RNA) where: Base-Base interactions energy: -287.336 where: short stacking energy: -115.387 Base-Backbone interact. energy: -1.614 local terms energy: -113.207973 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 18.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -420.478873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.478873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.834589 (E_RNA) where: Base-Base interactions energy: -298.697 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.225 local terms energy: -127.911845 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -570.054314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301456 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.276 local terms energy: -144.423918 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -42.231 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: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -523.922964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806909 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.966 local terms energy: -136.495730 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -519.986348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865641 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.461 local terms energy: -135.550199 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -480.836309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.836309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.320160 (E_RNA) where: Base-Base interactions energy: -351.576 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.698 local terms energy: -132.046799 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -565.432529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077493 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.098 local terms energy: -146.159072 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -45.848 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -509.702436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.702436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.768147 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.380 local terms energy: -135.569941 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 3.066 (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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -424.549773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.549773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.682713 (E_RNA) where: Base-Base interactions energy: -315.762 where: short stacking energy: -106.130 Base-Backbone interact. energy: -0.160 local terms energy: -111.760698 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -420.735172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.735172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.065395 (E_RNA) where: Base-Base interactions energy: -294.746 where: short stacking energy: -101.342 Base-Backbone interact. energy: 0.419 local terms energy: -129.739111 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 3.330 (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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -428.922029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.922029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.228724 (E_RNA) where: Base-Base interactions energy: -316.756 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.087 local terms energy: -116.385490 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 4.307 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -366.058747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.058747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.280081 (E_RNA) where: Base-Base interactions energy: -279.151 where: short stacking energy: -110.982 Base-Backbone interact. energy: 0.553 local terms energy: -112.682492 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 25.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -577.832739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139911 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.615 local terms energy: -155.485305 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -527.964980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.964980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401940 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -146.403 Base-Backbone interact. energy: 0.249 local terms energy: -145.362260 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 4.437 (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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -517.935325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.935325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693341 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.508 local terms energy: -144.269945 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -572.471589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766581 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.019 local terms energy: -156.272708 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.379 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.980096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.878288 (E_RNA) where: Base-Base interactions energy: -355.267 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.512 local terms energy: -129.098990 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -503.815134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.390269 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.947 local terms energy: -143.092199 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -416.877483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.877483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.824761 (E_RNA) where: Base-Base interactions energy: -311.690 where: short stacking energy: -112.985 Base-Backbone interact. energy: 0.069 local terms energy: -109.204374 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -405.666508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.970544 (E_RNA) where: Base-Base interactions energy: -284.230 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.032 local terms energy: -130.707949 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -417.694467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.694467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.708111 (E_RNA) where: Base-Base interactions energy: -307.365 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.377 local terms energy: -112.966116 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -377.737825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.737825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.852035 (E_RNA) where: Base-Base interactions energy: -282.996 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.734 local terms energy: -118.121193 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 24.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -583.189201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238775 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.420 local terms energy: -157.735338 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -533.697179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.697179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.169599 (E_RNA) where: Base-Base interactions energy: -386.324 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.350 local terms energy: -149.495291 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -578.202035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786946 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.013 local terms energy: -155.508387 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -526.208842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.208842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417296 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -144.236 Base-Backbone interact. energy: -1.269 local terms energy: -144.504014 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -484.042388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.042388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.965183 (E_RNA) where: Base-Base interactions energy: -359.960 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.478 local terms energy: -128.527849 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -492.062549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.062549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861430 (E_RNA) where: Base-Base interactions energy: -360.789 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.334 local terms energy: -137.738653 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -443.294232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.294232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.131808 (E_RNA) where: Base-Base interactions energy: -326.171 where: short stacking energy: -120.169 Base-Backbone interact. energy: 0.381 local terms energy: -126.342378 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -429.335095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.335095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.947150 (E_RNA) where: Base-Base interactions energy: -307.553 where: short stacking energy: -109.206 Base-Backbone interact. energy: 2.856 local terms energy: -126.250940 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -392.292331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.292331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.213760 (E_RNA) where: Base-Base interactions energy: -272.252 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.484 local terms energy: -128.477491 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 8.921 (S_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: 18 Temperature: 1.350000 Total energy: -379.167256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.167256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.902244 (E_RNA) where: Base-Base interactions energy: -281.304 where: short stacking energy: -103.961 Base-Backbone interact. energy: 1.072 local terms energy: -115.670180 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 16.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -587.468356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666198 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.531 local terms energy: -161.151514 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.930 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: 19 Temperature: 0.950000 Total energy: -591.145014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.145014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536468 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.002 local terms energy: -169.843871 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -513.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.683991 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.336 local terms energy: -155.568602 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -507.137393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.137393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.977498 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.446 local terms energy: -147.802554 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 5.840 (S_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: 19 Temperature: 1.100000 Total energy: -484.370277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.370277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.466306 (E_RNA) where: Base-Base interactions energy: -343.914 where: short stacking energy: -125.136 Base-Backbone interact. energy: -1.267 local terms energy: -144.285052 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -498.040706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.040706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543037 (E_RNA) where: Base-Base interactions energy: -365.056 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.315 local terms energy: -140.171290 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 7.502 (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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -413.100324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.100324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.715153 (E_RNA) where: Base-Base interactions energy: -297.821 where: short stacking energy: -118.478 Base-Backbone interact. energy: -0.586 local terms energy: -124.308323 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 9.615 (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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -440.134197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.134197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.884795 (E_RNA) where: Base-Base interactions energy: -332.122 where: short stacking energy: -129.087 Base-Backbone interact. energy: 1.795 local terms energy: -114.558648 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 4.751 (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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -414.976940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.976940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.554621 (E_RNA) where: Base-Base interactions energy: -300.224 where: short stacking energy: -121.122 Base-Backbone interact. energy: -1.081 local terms energy: -120.249659 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -364.470881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.470881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.548914 (E_RNA) where: Base-Base interactions energy: -282.750 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.499 local terms energy: -103.645026 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 22.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -601.141942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514373 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.028 local terms energy: -163.764295 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -581.466373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709113 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.713 local terms energy: -160.636718 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -46.716 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: 20 Temperature: 1.000000 Total energy: -519.260702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.341006 (E_RNA) where: Base-Base interactions energy: -375.800 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.168 local terms energy: -150.384119 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -517.901330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.901330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.364657 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.890 local terms energy: -133.170443 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -506.050634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.050634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.710878 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -136.102 Base-Backbone interact. energy: -1.923 local terms energy: -142.308438 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 7.660 (S_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: 20 Temperature: 1.150000 Total energy: -464.190618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.190618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.346297 (E_RNA) where: Base-Base interactions energy: -332.483 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.780 local terms energy: -137.083675 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 6.156 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -431.517117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.517117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.245444 (E_RNA) where: Base-Base interactions energy: -325.515 where: short stacking energy: -113.114 Base-Backbone interact. energy: 7.193 local terms energy: -118.923191 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -418.719193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.719193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.176456 (E_RNA) where: Base-Base interactions energy: -293.111 where: short stacking energy: -118.796 Base-Backbone interact. energy: -0.409 local terms energy: -135.656244 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -413.628085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.628085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.045104 (E_RNA) where: Base-Base interactions energy: -289.200 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.681 local terms energy: -132.164089 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -383.047095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.047095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.943918 (E_RNA) where: Base-Base interactions energy: -300.742 where: short stacking energy: -118.406 Base-Backbone interact. energy: -1.334 local terms energy: -102.177776 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 20.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -597.341175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726070 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.011 local terms energy: -162.991018 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -582.760363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.861681 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.053 local terms energy: -158.062795 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -521.602907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.059198 (E_RNA) where: Base-Base interactions energy: -380.850 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.323 local terms energy: -142.951500 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -532.648047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.699886 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.527 local terms energy: -141.460937 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -499.358096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.358096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.345083 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.550 local terms energy: -140.091529 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -462.447906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.447906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.790815 (E_RNA) where: Base-Base interactions energy: -341.291 where: short stacking energy: -121.871 Base-Backbone interact. energy: 1.904 local terms energy: -125.403361 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -446.482957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.482957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.072798 (E_RNA) where: Base-Base interactions energy: -329.546 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.322 local terms energy: -119.849245 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -431.690606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.690606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.846590 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.201 local terms energy: -116.339394 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 9.156 (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: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -409.518540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.518540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.086854 (E_RNA) where: Base-Base interactions energy: -300.807 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.043 local terms energy: -115.236640 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -383.111581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.111581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.920956 (E_RNA) where: Base-Base interactions energy: -295.770 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.380 local terms energy: -106.771310 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 19.809 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -584.144316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308216 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.443 local terms energy: -152.201912 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -44.727 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: 22 Temperature: 0.950000 Total energy: -595.734010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945265 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.042 local terms energy: -165.132003 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -522.531854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.531854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.766228 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.503 local terms energy: -144.259963 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 5.234 (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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -517.032363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.032363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.717318 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.715 local terms energy: -142.928319 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -520.946139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.946139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.323026 (E_RNA) where: Base-Base interactions energy: -374.113 where: short stacking energy: -140.367 Base-Backbone interact. energy: -1.246 local terms energy: -147.964235 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -462.655703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083104 (E_RNA) where: Base-Base interactions energy: -352.032 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.575 local terms energy: -119.476375 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -458.171009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.171009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.918261 (E_RNA) where: Base-Base interactions energy: -328.958 where: short stacking energy: -121.757 Base-Backbone interact. energy: 0.297 local terms energy: -135.257037 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 5.747 (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: 22 Temperature: 1.250000 Total energy: -431.076692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.076692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.001649 (E_RNA) where: Base-Base interactions energy: -316.359 where: short stacking energy: -105.994 Base-Backbone interact. energy: 1.048 local terms energy: -126.690617 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -391.703373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.549447 (E_RNA) where: Base-Base interactions energy: -291.687 where: short stacking energy: -106.579 Base-Backbone interact. energy: -0.124 local terms energy: -110.738038 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 10.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -341.846285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.846285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.336090 (E_RNA) where: Base-Base interactions energy: -239.805 where: short stacking energy: -84.657 Base-Backbone interact. energy: 0.228 local terms energy: -125.759167 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 23.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -584.996276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.996276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383624 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.277 local terms energy: -159.451751 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -593.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804490 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.601 local terms energy: -159.237329 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -545.822276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.822276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.188407 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.393 local terms energy: -139.772736 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -43.800 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: 23 Temperature: 1.050000 Total energy: -507.682048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.607043 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -142.920 Base-Backbone interact. energy: -1.999 local terms energy: -130.082441 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -40.719 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: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -520.569764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.569764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271508 (E_RNA) where: Base-Base interactions energy: -376.147 where: short stacking energy: -145.633 Base-Backbone interact. energy: -1.277 local terms energy: -150.847890 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -456.319119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.319119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.591307 (E_RNA) where: Base-Base interactions energy: -334.224 where: short stacking energy: -123.734 Base-Backbone interact. energy: 0.616 local terms energy: -127.983965 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -459.517184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.517184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.701078 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -123.265 Base-Backbone interact. energy: 0.744 local terms energy: -120.588952 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -427.082605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.082605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.120224 (E_RNA) where: Base-Base interactions energy: -310.508 where: short stacking energy: -101.862 Base-Backbone interact. energy: 4.488 local terms energy: -125.100876 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -402.315747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.315747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.809585 (E_RNA) where: Base-Base interactions energy: -298.011 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.609 local terms energy: -115.189190 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 11.494 (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: 23 Temperature: 1.350000 Total energy: -342.463980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.463980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.618096 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -102.633 Base-Backbone interact. energy: 1.330 local terms energy: -121.250599 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 29.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -598.511379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681854 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.002 local terms energy: -156.400611 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -581.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603518 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.404 local terms energy: -152.910023 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -521.471990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.928515 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -143.450 Base-Backbone interact. energy: -1.711 local terms energy: -150.617897 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 4.457 (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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -534.385571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.385571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.539875 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.765 local terms energy: -134.963230 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -511.888667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.888667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820759 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.271 local terms energy: -147.054443 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -42.234 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -448.593005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.593005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.174455 (E_RNA) where: Base-Base interactions energy: -324.890 where: short stacking energy: -115.614 Base-Backbone interact. energy: -1.143 local terms energy: -128.142114 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -478.494885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.494885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.841118 (E_RNA) where: Base-Base interactions energy: -342.503 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.583 local terms energy: -141.923260 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -431.126798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.126798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.452222 (E_RNA) where: Base-Base interactions energy: -318.411 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.214 local terms energy: -119.827490 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -379.846131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.846131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.009390 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -99.012 Base-Backbone interact. energy: -0.162 local terms energy: -107.542707 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -322.698412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.698412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.503642 (E_RNA) where: Base-Base interactions energy: -238.518 where: short stacking energy: -94.962 Base-Backbone interact. energy: -0.241 local terms energy: -99.744468 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 15.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -597.326667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608082 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.002 local terms energy: -158.660912 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -575.379012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.379012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502733 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.127 local terms energy: -157.571097 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -529.582542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892585 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.209 local terms energy: -140.057726 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -537.645682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.645682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.713486 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -155.920 Base-Backbone interact. energy: 1.480 local terms energy: -131.242189 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 1.068 (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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -522.927756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.927756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.958829 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.770 local terms energy: -119.116282 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -486.148451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.148451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158331 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -138.431 Base-Backbone interact. energy: 3.380 local terms energy: -129.679662 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -442.992565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.992565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.982639 (E_RNA) where: Base-Base interactions energy: -313.663 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.141 local terms energy: -131.178546 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 1.990 (S_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: -423.800838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.800838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.078890 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.450 local terms energy: -115.415434 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 4.278 (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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -397.263442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.263442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.787583 (E_RNA) where: Base-Base interactions energy: -288.746 where: short stacking energy: -110.815 Base-Backbone interact. energy: 0.537 local terms energy: -120.578717 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 11.524 (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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -365.900278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.900278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.906360 (E_RNA) where: Base-Base interactions energy: -255.992 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.119 local terms energy: -122.795382 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -602.100076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349042 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.001 local terms energy: -160.394337 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -569.294000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745291 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.053 local terms energy: -150.110904 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -532.754157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.754157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.570552 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -147.840 Base-Backbone interact. energy: 1.101 local terms energy: -140.774175 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -517.937153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.238061 (E_RNA) where: Base-Base interactions energy: -377.797 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.574 local terms energy: -142.867182 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -521.791439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479322 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -144.331 Base-Backbone interact. energy: 0.584 local terms energy: -139.146644 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -484.534399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163851 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.605 local terms energy: -137.242245 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 5.629 (S_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: 26 Temperature: 1.200000 Total energy: -444.932151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.932151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.602735 (E_RNA) where: Base-Base interactions energy: -332.256 where: short stacking energy: -119.813 Base-Backbone interact. energy: -1.072 local terms energy: -115.275628 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -420.182575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.182575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.647997 (E_RNA) where: Base-Base interactions energy: -322.043 where: short stacking energy: -117.694 Base-Backbone interact. energy: 0.924 local terms energy: -105.528761 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -384.964125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.964125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.744766 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -100.254 Base-Backbone interact. energy: 0.497 local terms energy: -120.393697 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -422.691206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.691206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.047759 (E_RNA) where: Base-Base interactions energy: -308.549 where: short stacking energy: -117.057 Base-Backbone interact. energy: 0.596 local terms energy: -119.094057 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -596.941832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085050 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.001 local terms energy: -151.902230 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -576.204416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657474 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.011 local terms energy: -152.984929 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -530.912519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.912519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924002 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.255 local terms energy: -139.497257 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -526.270884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.271861 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -148.873 Base-Backbone interact. energy: 1.122 local terms energy: -136.224458 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -538.278706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.830572 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.412 local terms energy: -138.282415 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -496.170534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.170534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.623437 (E_RNA) where: Base-Base interactions energy: -362.497 where: short stacking energy: -127.029 Base-Backbone interact. energy: -1.064 local terms energy: -139.062324 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -446.528078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.528078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.031695 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -110.043 Base-Backbone interact. energy: -0.039 local terms energy: -128.514214 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -418.511931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.511931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.984420 (E_RNA) where: Base-Base interactions energy: -318.712 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.126 local terms energy: -112.146312 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 12.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -419.180809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.180809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.075353 (E_RNA) where: Base-Base interactions energy: -307.599 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.235 local terms energy: -114.241723 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 2.895 (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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -458.602452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.602452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089915 (E_RNA) where: Base-Base interactions energy: -341.586 where: short stacking energy: -132.217 Base-Backbone interact. energy: -0.299 local terms energy: -120.204098 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -593.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239394 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -166.008 Base-Backbone interact. energy: 0.072 local terms energy: -157.441678 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -591.107520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292104 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.001 local terms energy: -152.628564 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.937 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: 28 Temperature: 1.000000 Total energy: -535.708669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.708669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.259648 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -151.385 Base-Backbone interact. energy: 0.817 local terms energy: -153.746786 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 8.551 (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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -536.077775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.364317 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.437 local terms energy: -142.961797 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 4.287 (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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -512.573447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.573447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191718 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.249 local terms energy: -126.291562 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -465.212674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.212674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.688151 (E_RNA) where: Base-Base interactions energy: -342.076 where: short stacking energy: -128.205 Base-Backbone interact. energy: -1.256 local terms energy: -130.355465 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 8.475 (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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -465.842401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.842401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.365792 (E_RNA) where: Base-Base interactions energy: -334.645 where: short stacking energy: -113.438 Base-Backbone interact. energy: -0.474 local terms energy: -131.246720 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -27.302 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -401.844201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.844201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.972878 (E_RNA) where: Base-Base interactions energy: -292.928 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.572 local terms energy: -121.473241 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 13.129 (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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -483.057779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.057779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.889425 (E_RNA) where: Base-Base interactions energy: -371.292 where: short stacking energy: -147.502 Base-Backbone interact. energy: 0.150 local terms energy: -115.747515 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -386.002332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.002332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.871349 (E_RNA) where: Base-Base interactions energy: -279.962 where: short stacking energy: -102.177 Base-Backbone interact. energy: -1.189 local terms energy: -116.189666 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -602.333043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462681 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.131 local terms energy: -159.907208 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -597.097465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.463021 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.239 local terms energy: -154.909829 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -533.353395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.613865 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.119 local terms energy: -149.355828 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -536.761352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.761352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004238 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.656 local terms energy: -144.995106 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 5.243 (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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -520.332487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.332487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986617 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.749 local terms energy: -138.776469 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -457.175406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.175406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.658965 (E_RNA) where: Base-Base interactions energy: -335.811 where: short stacking energy: -118.128 Base-Backbone interact. energy: 2.664 local terms energy: -128.512735 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -471.785397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.785397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.419657 (E_RNA) where: Base-Base interactions energy: -347.423 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.723 local terms energy: -132.273871 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 8.634 (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: 29 Temperature: 1.250000 Total energy: -490.336936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.336936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030888 (E_RNA) where: Base-Base interactions energy: -363.837 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.227 local terms energy: -129.966684 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -387.151907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.151907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.678629 (E_RNA) where: Base-Base interactions energy: -282.464 where: short stacking energy: -111.755 Base-Backbone interact. energy: 0.147 local terms energy: -115.361998 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -387.337890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.337890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.570229 (E_RNA) where: Base-Base interactions energy: -287.088 where: short stacking energy: -111.167 Base-Backbone interact. energy: 0.777 local terms energy: -111.259827 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -600.182937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471385 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.001 local terms energy: -161.459964 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -592.132064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242432 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.003 local terms energy: -153.176399 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -537.461094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.917547 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.147 local terms energy: -148.451264 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -40.903 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -542.376417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.376417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375663 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.341 local terms energy: -143.829695 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -525.961793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.961793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.297904 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -144.846 Base-Backbone interact. energy: 0.171 local terms energy: -135.315569 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -450.693787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.987493 (E_RNA) where: Base-Base interactions energy: -331.218 where: short stacking energy: -117.836 Base-Backbone interact. energy: 0.276 local terms energy: -121.045466 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 1.294 (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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -477.706086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.706086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.156096 (E_RNA) where: Base-Base interactions energy: -349.341 where: short stacking energy: -125.286 Base-Backbone interact. energy: -1.121 local terms energy: -132.694363 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -490.074126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.074126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.460186 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.573 local terms energy: -128.514920 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 3.386 (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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -410.774484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.774484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.656637 (E_RNA) where: Base-Base interactions energy: -297.996 where: short stacking energy: -121.374 Base-Backbone interact. energy: -1.239 local terms energy: -127.421796 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 15.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -374.555940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.555940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.095448 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.110 local terms energy: -103.228189 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 9.540 (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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -602.956930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.112720 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.003 local terms energy: -162.473190 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -590.270985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.507866 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.006 local terms energy: -158.865167 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -538.537715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628049 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -152.496 Base-Backbone interact. energy: 0.829 local terms energy: -147.311091 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 2.090 (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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -542.556633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756355 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.321 local terms energy: -135.291929 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -525.144976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.144976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.799487 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.864 local terms energy: -148.671575 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -482.493298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.493298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108377 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.100 local terms energy: -137.726909 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -437.003712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.003712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.541269 (E_RNA) where: Base-Base interactions energy: -316.958 where: short stacking energy: -107.125 Base-Backbone interact. energy: -1.085 local terms energy: -120.498195 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -456.567551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.567551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.279029 (E_RNA) where: Base-Base interactions energy: -331.987 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.637 local terms energy: -134.657660 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -484.647277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.647277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.724661 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.081 local terms energy: -127.704809 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -388.397825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.397825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.618779 (E_RNA) where: Base-Base interactions energy: -298.753 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.325 local terms energy: -98.541233 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -600.785414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998788 (E_RNA) where: Base-Base interactions energy: -433.015 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.003 local terms energy: -167.981227 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -601.522353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.522353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782364 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.001 local terms energy: -160.671680 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.690 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -540.354898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.354898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753298 (E_RNA) where: Base-Base interactions energy: -391.030 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.864 local terms energy: -149.859294 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -529.805403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.950416 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.321 local terms energy: -135.525796 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -505.746284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.746284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.850392 (E_RNA) where: Base-Base interactions energy: -372.570 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.356 local terms energy: -142.924752 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 10.104 (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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -526.580638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.580638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616004 (E_RNA) where: Base-Base interactions energy: -385.458 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.481 local terms energy: -142.676766 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -478.228750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.228750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.707896 (E_RNA) where: Base-Base interactions energy: -348.207 where: short stacking energy: -133.640 Base-Backbone interact. energy: 0.227 local terms energy: -135.519681 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -412.801651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.579435 (E_RNA) where: Base-Base interactions energy: -310.848 where: short stacking energy: -114.764 Base-Backbone interact. energy: 7.620 local terms energy: -114.351637 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -504.483641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.483641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735280 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -143.604 Base-Backbone interact. energy: 0.669 local terms energy: -117.509017 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -38.813 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: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -420.205563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.205563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.542567 (E_RNA) where: Base-Base interactions energy: -320.455 where: short stacking energy: -119.051 Base-Backbone interact. energy: 1.235 local terms energy: -106.322522 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -605.358426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576042 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -169.238557 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -600.425388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.425388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585419 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.122 local terms energy: -166.424373 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -550.953758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.198305 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.653 local terms energy: -143.081227 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -535.716762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.716762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219217 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.597 local terms energy: -138.007161 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -494.231032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.231032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.316881 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -143.018 Base-Backbone interact. energy: -0.563 local terms energy: -131.832369 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -504.178786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.178786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279524 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -137.622 Base-Backbone interact. energy: 0.252 local terms energy: -145.750444 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -481.821194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.821194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.142994 (E_RNA) where: Base-Base interactions energy: -363.720 where: short stacking energy: -136.804 Base-Backbone interact. energy: -1.275 local terms energy: -126.168072 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -513.976850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.976850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.389068 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.097 local terms energy: -137.545120 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -396.418573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.418573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.434009 (E_RNA) where: Base-Base interactions energy: -294.101 where: short stacking energy: -98.645 Base-Backbone interact. energy: -0.955 local terms energy: -108.378530 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -394.174565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.446900 (E_RNA) where: Base-Base interactions energy: -297.202 where: short stacking energy: -108.982 Base-Backbone interact. energy: -0.948 local terms energy: -101.297528 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -607.324442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.324442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617020 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.002 local terms energy: -166.244841 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -594.756922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045306 (E_RNA) where: Base-Base interactions energy: -434.290 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.334 local terms energy: -160.421363 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -553.928981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.928981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783075 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.521 local terms energy: -157.876564 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -550.790999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.790999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.430470 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -151.837 Base-Backbone interact. energy: 1.461 local terms energy: -146.497442 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -519.743144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.743144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013235 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.233 local terms energy: -136.797973 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 1.270 (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: 34 Temperature: 1.150000 Total energy: -507.778575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.778575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.337443 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -139.169 Base-Backbone interact. energy: 0.419 local terms energy: -141.726792 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -499.131551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.131551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646626 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -136.836 Base-Backbone interact. energy: 0.634 local terms energy: -132.587265 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -469.797330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.797330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.260134 (E_RNA) where: Base-Base interactions energy: -354.086 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.021 local terms energy: -120.153418 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -433.540914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.540914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716632 (E_RNA) where: Base-Base interactions energy: -310.801 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.768 local terms energy: -134.148290 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 12.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -387.421933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.421933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.140565 (E_RNA) where: Base-Base interactions energy: -282.172 where: short stacking energy: -96.646 Base-Backbone interact. energy: -0.667 local terms energy: -110.301843 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 5.719 (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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -602.126749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.373133 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.362 local terms energy: -161.209266 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -599.858986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076151 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.002 local terms energy: -171.653442 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.665 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: 35 Temperature: 1.000000 Total energy: -555.612989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586560 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.401 local terms energy: -147.028838 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -545.203657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.203657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760030 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.438 local terms energy: -147.806299 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -44.219 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: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -519.932215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.932215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.704301 (E_RNA) where: Base-Base interactions energy: -383.036 where: short stacking energy: -132.561 Base-Backbone interact. energy: 5.272 local terms energy: -142.939481 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -42.423 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -506.549162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.549162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.109488 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.022 local terms energy: -138.006365 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -38.668 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: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -497.935435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.935435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.771995 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -146.662 Base-Backbone interact. energy: 3.291 local terms energy: -136.223070 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 4.837 (S_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: 35 Temperature: 1.250000 Total energy: -460.691983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.691983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.582759 (E_RNA) where: Base-Base interactions energy: -348.430 where: short stacking energy: -132.988 Base-Backbone interact. energy: 2.883 local terms energy: -120.035810 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -398.577572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.577572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.949508 (E_RNA) where: Base-Base interactions energy: -285.669 where: short stacking energy: -113.048 Base-Backbone interact. energy: -0.686 local terms energy: -121.935445 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -391.283907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.283907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464299 (E_RNA) where: Base-Base interactions energy: -286.236 where: short stacking energy: -95.640 Base-Backbone interact. energy: 2.267 local terms energy: -113.495929 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 6.180 (S_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: 36 Temperature: 0.900000 Total energy: -601.347303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628267 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.000 local terms energy: -165.469119 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -596.750306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978997 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.003 local terms energy: -161.778599 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.864 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -544.360402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061583 (E_RNA) where: Base-Base interactions energy: -406.026 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.528 local terms energy: -141.508024 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -46.613 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -556.174033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943771 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.331 local terms energy: -152.532424 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -532.505127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.102063 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.790 local terms energy: -148.557809 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -43.879 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -521.670085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.670085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.505156 (E_RNA) where: Base-Base interactions energy: -376.797 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.121 local terms energy: -145.586439 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -493.528292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.648351 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -137.039 Base-Backbone interact. energy: -1.458 local terms energy: -126.468200 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.120 (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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -468.827810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.827810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.139900 (E_RNA) where: Base-Base interactions energy: -337.408 where: short stacking energy: -125.042 Base-Backbone interact. energy: -0.025 local terms energy: -138.706790 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -384.291769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.291769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.577194 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -104.835 Base-Backbone interact. energy: -0.319 local terms energy: -105.125207 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -408.152600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.152600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.415226 (E_RNA) where: Base-Base interactions energy: -288.248 where: short stacking energy: -109.526 Base-Backbone interact. energy: -0.395 local terms energy: -127.772841 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.311687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.311687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653310 (E_RNA) where: Base-Base interactions energy: -440.207 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.000 local terms energy: -167.446009 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -594.565945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663704 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.001 local terms energy: -158.466272 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -545.243044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.243044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.173905 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.369 local terms energy: -143.782401 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 2.931 (S_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: 37 Temperature: 1.050000 Total energy: -540.576355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423280 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -159.598 Base-Backbone interact. energy: -1.481 local terms energy: -130.914800 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -552.209595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.513333 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.193 local terms energy: -151.703475 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -521.704596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.704596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.489899 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.457 local terms energy: -137.409408 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -488.854756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.854756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.779715 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -121.917 Base-Backbone interact. energy: -0.844 local terms energy: -134.473005 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -36.988 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -470.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.372838 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.182 local terms energy: -110.167763 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -403.941439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.941439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.089617 (E_RNA) where: Base-Base interactions energy: -301.905 where: short stacking energy: -116.336 Base-Backbone interact. energy: 5.419 local terms energy: -116.669064 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -416.648579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.648579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.178583 (E_RNA) where: Base-Base interactions energy: -305.980 where: short stacking energy: -112.021 Base-Backbone interact. energy: 1.115 local terms energy: -116.474160 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -617.299084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.299084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.599445 (E_RNA) where: Base-Base interactions energy: -448.059 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.001 local terms energy: -169.538806 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -599.479419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410944 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.130 local terms energy: -172.436682 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -52.098 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: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -552.404092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.404092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756024 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.189 local terms energy: -137.440261 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -43.018 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -544.933520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.933520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.995251 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.562 local terms energy: -140.872652 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -546.589188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.589188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.303110 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -155.916 Base-Backbone interact. energy: 2.358 local terms energy: -140.476842 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -514.110748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.110748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.734243 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.069 local terms energy: -140.404254 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -491.622176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.622176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.972385 (E_RNA) where: Base-Base interactions energy: -359.903 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.036 local terms energy: -133.032660 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -35.965 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: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -473.850012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.850012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.498851 (E_RNA) where: Base-Base interactions energy: -356.461 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.403 local terms energy: -117.634574 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.019 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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -415.621951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.621951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.025980 (E_RNA) where: Base-Base interactions energy: -289.291 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.070 local terms energy: -130.664745 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -390.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.193032 (E_RNA) where: Base-Base interactions energy: -302.662 where: short stacking energy: -112.988 Base-Backbone interact. energy: 2.889 local terms energy: -99.295646 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -603.335283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.335283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536426 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.000 local terms energy: -167.539716 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -49.706 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: 39 Temperature: 0.950000 Total energy: -590.395748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.722905 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.001 local terms energy: -161.627848 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -557.379400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827515 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -157.027 Base-Backbone interact. energy: -1.469 local terms energy: -153.488108 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -43.330 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -563.847250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.847250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058382 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.041 local terms energy: -140.703013 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.286 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -545.790408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.790408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139186 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.910 local terms energy: -139.396177 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -493.525211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.525211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.629050 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.227 local terms energy: -126.175163 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -495.294548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.294548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.510866 (E_RNA) where: Base-Base interactions energy: -362.417 where: short stacking energy: -138.090 Base-Backbone interact. energy: 1.741 local terms energy: -137.834705 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -490.832591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.832591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904644 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -141.568 Base-Backbone interact. energy: -1.920 local terms energy: -132.123486 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -401.553883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.553883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.684242 (E_RNA) where: Base-Base interactions energy: -300.388 where: short stacking energy: -107.193 Base-Backbone interact. energy: -0.005 local terms energy: -111.383250 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -379.201789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.284265 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -103.974 Base-Backbone interact. energy: -0.514 local terms energy: -108.435762 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -598.858126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045150 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.000 local terms energy: -159.313099 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -596.912091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.912091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236787 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -163.181868 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -50.918 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -571.155685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346420 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.623 local terms energy: -150.291694 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -566.406419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515749 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -154.528 Base-Backbone interact. energy: -1.375 local terms energy: -151.931044 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -548.724634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.017836 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.219 local terms energy: -137.174544 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -501.798410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.798410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.341034 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -134.092 Base-Backbone interact. energy: 0.775 local terms energy: -132.939895 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 3.543 (S_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: 40 Temperature: 1.200000 Total energy: -480.687034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.687034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.961997 (E_RNA) where: Base-Base interactions energy: -356.541 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.063 local terms energy: -128.358223 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -479.615485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.615485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.137558 (E_RNA) where: Base-Base interactions energy: -372.621 where: short stacking energy: -136.718 Base-Backbone interact. energy: -1.493 local terms energy: -112.023665 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -401.411811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.411811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.389616 (E_RNA) where: Base-Base interactions energy: -283.598 where: short stacking energy: -95.433 Base-Backbone interact. energy: 3.316 local terms energy: -127.107638 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -392.152035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.152035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.869670 (E_RNA) where: Base-Base interactions energy: -306.057 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.030 local terms energy: -91.783207 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 5.718 (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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -608.615642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.773971 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.703406 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.378 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -598.501061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.501061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616985 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.005 local terms energy: -158.686177 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.071 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: 41 Temperature: 1.000000 Total energy: -570.467905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815958 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -160.151 Base-Backbone interact. energy: 0.413 local terms energy: -155.206799 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -48.591 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -564.911143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.162958 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.560 local terms energy: -151.772223 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -45.637 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -558.162068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864739 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -155.502 Base-Backbone interact. energy: -1.079 local terms energy: -151.273670 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -497.247939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.247939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.936352 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -136.543 Base-Backbone interact. energy: -0.603 local terms energy: -127.380662 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 4.688 (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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -484.887327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.887327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202322 (E_RNA) where: Base-Base interactions energy: -363.821 where: short stacking energy: -134.102 Base-Backbone interact. energy: 0.212 local terms energy: -123.593627 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -464.493505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579860 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -121.954 Base-Backbone interact. energy: -1.259 local terms energy: -126.939204 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -397.378523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.378523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.193479 (E_RNA) where: Base-Base interactions energy: -292.569 where: short stacking energy: -108.651 Base-Backbone interact. energy: 2.635 local terms energy: -120.260035 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 12.815 (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: 41 Temperature: 1.350000 Total energy: -405.411021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.411021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.150588 (E_RNA) where: Base-Base interactions energy: -295.881 where: short stacking energy: -106.851 Base-Backbone interact. energy: 0.043 local terms energy: -113.312497 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -611.716377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.716377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.885132 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.001 local terms energy: -161.534927 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.612 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -597.070266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332659 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.002 local terms energy: -157.672500 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -562.420544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552688 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.385 local terms energy: -146.958982 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -45.076 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: 42 Temperature: 1.050000 Total energy: -568.481186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.481186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785168 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.287 local terms energy: -150.196906 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.768 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -556.247970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.247970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625775 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.191 local terms energy: -149.745907 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -502.778440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.778440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.915549 (E_RNA) where: Base-Base interactions energy: -367.195 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.675 local terms energy: -137.045328 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -460.149141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.149141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.046771 (E_RNA) where: Base-Base interactions energy: -338.147 where: short stacking energy: -126.480 Base-Backbone interact. energy: -0.672 local terms energy: -128.153740 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -476.720007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.720007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.542880 (E_RNA) where: Base-Base interactions energy: -342.708 where: short stacking energy: -127.882 Base-Backbone interact. energy: 0.262 local terms energy: -137.097112 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -394.882508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.882508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.550437 (E_RNA) where: Base-Base interactions energy: -285.067 where: short stacking energy: -96.875 Base-Backbone interact. energy: 1.855 local terms energy: -120.338221 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -364.120347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.120347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.743964 (E_RNA) where: Base-Base interactions energy: -275.081 where: short stacking energy: -106.627 Base-Backbone interact. energy: -1.033 local terms energy: -98.630451 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -611.973011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.973011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.064729 (E_RNA) where: Base-Base interactions energy: -439.932 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.003 local terms energy: -172.130108 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.768 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -603.407837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.626980 (E_RNA) where: Base-Base interactions energy: -442.670 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.001 local terms energy: -160.955639 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -578.233520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417478 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.381 local terms energy: -158.456484 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -46.851 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -571.775262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.314451 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.003 local terms energy: -150.058839 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -557.756417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.756417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.379012 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.188 local terms energy: -143.935499 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.227 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -504.252658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.252658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443425 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.073 local terms energy: -135.931528 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -450.551726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.551726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.094320 (E_RNA) where: Base-Base interactions energy: -330.169 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.326 local terms energy: -123.599486 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -491.082850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.082850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.778600 (E_RNA) where: Base-Base interactions energy: -364.631 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.249 local terms energy: -127.899131 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -415.828900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.828900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.420311 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -113.762 Base-Backbone interact. energy: 0.457 local terms energy: -114.705758 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -396.393137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.393137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.889941 (E_RNA) where: Base-Base interactions energy: -294.114 where: short stacking energy: -114.517 Base-Backbone interact. energy: 0.643 local terms energy: -108.418923 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -610.462494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.633856 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.000 local terms energy: -169.810500 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -51.722 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: 44 Temperature: 0.950000 Total energy: -607.624804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.624804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.873857 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.001 local terms energy: -170.208223 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -580.800758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177547 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.009 local terms energy: -146.007642 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -563.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807508 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.224 local terms energy: -142.611874 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -556.127605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.127605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521941 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.739 local terms energy: -144.589034 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -43.464 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -495.502585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.502585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.095350 (E_RNA) where: Base-Base interactions energy: -374.728 where: short stacking energy: -130.001 Base-Backbone interact. energy: 0.140 local terms energy: -123.507271 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -498.226714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.226714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015078 (E_RNA) where: Base-Base interactions energy: -374.410 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.204 local terms energy: -124.400454 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -457.891091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.891091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.572603 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.362 local terms energy: -118.505003 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -409.365321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.365321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.627465 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.255 local terms energy: -101.913033 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -400.025535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.422551 (E_RNA) where: Base-Base interactions energy: -291.522 where: short stacking energy: -113.052 Base-Backbone interact. energy: 0.986 local terms energy: -117.887057 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 8.397 (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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.370499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.672433 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.001 local terms energy: -166.016487 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -605.246885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289768 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.000 local terms energy: -173.990812 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -582.694580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.694580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.717685 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.147 local terms energy: -166.351604 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -558.277063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608635 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.292 local terms energy: -152.076396 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -546.837253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861980 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.248 local terms energy: -138.548786 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -497.558397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.441522 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.535 local terms energy: -132.956613 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -487.220769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.220769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.383001 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.002 local terms energy: -134.949070 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -452.087506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.087506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.126394 (E_RNA) where: Base-Base interactions energy: -332.277 where: short stacking energy: -126.404 Base-Backbone interact. energy: 1.208 local terms energy: -124.057037 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -393.092417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.253322 (E_RNA) where: Base-Base interactions energy: -280.639 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.145 local terms energy: -125.468827 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 13.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -412.120007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.120007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.229711 (E_RNA) where: Base-Base interactions energy: -309.510 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.240 local terms energy: -107.479967 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -606.121219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.121219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.269030 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.008 local terms energy: -163.112531 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -602.090614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.090614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.278459 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.001 local terms energy: -169.711858 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -51.932 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -564.359785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582422 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.306 local terms energy: -156.837575 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -45.337 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -574.625002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159150 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.062 local terms energy: -153.821447 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -559.118438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182162 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.613 local terms energy: -150.128694 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -515.855864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.093548 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -138.304 Base-Backbone interact. energy: -0.223 local terms energy: -144.230425 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -36.175 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -497.904360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.904360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917904 (E_RNA) where: Base-Base interactions energy: -368.003 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.036 local terms energy: -132.878507 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -461.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.814420 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -131.969 Base-Backbone interact. energy: -1.042 local terms energy: -131.988394 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -459.209593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.209593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.081688 (E_RNA) where: Base-Base interactions energy: -342.856 where: short stacking energy: -117.603 Base-Backbone interact. energy: 3.851 local terms energy: -121.076923 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -401.733527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.733527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.917637 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.066 local terms energy: -113.652426 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -605.254458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674219 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.001 local terms energy: -172.940834 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -52.268 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -574.728617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.814313 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.002 local terms energy: -153.988720 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -604.690670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755001 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -168.367697 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -585.697624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963609 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.240 local terms energy: -158.680066 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -555.733686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.733686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.881080 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.764 local terms energy: -150.299154 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -42.596 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -499.538578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.538578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.550703 (E_RNA) where: Base-Base interactions energy: -377.148 where: short stacking energy: -143.637 Base-Backbone interact. energy: 0.107 local terms energy: -125.509920 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -518.097561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.807469 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -139.332 Base-Backbone interact. energy: 1.284 local terms energy: -131.648513 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -454.552481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.552481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.276855 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -122.333 Base-Backbone interact. energy: 1.655 local terms energy: -119.437427 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -449.537664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.537664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.617151 (E_RNA) where: Base-Base interactions energy: -335.202 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.908 local terms energy: -120.506674 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -377.510684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.510684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.956193 (E_RNA) where: Base-Base interactions energy: -279.882 where: short stacking energy: -109.495 Base-Backbone interact. energy: 3.294 local terms energy: -112.368086 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -606.106475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.106475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244582 (E_RNA) where: Base-Base interactions energy: -439.554 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.003 local terms energy: -167.677541 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -579.229692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404562 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.002 local terms energy: -148.142512 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.075 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: 48 Temperature: 1.000000 Total energy: -584.704152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.825514 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.083 local terms energy: -151.762460 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.982 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: 48 Temperature: 1.050000 Total energy: -591.241150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.241150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.630839 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.145 local terms energy: -164.558656 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -554.874785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106487 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.350 local terms energy: -136.219428 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -503.279691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.279691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.698585 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.498 local terms energy: -137.279190 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -497.827403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.827403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.837378 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -135.632 Base-Backbone interact. energy: -1.046 local terms energy: -124.175649 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -451.645750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.645750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.217898 (E_RNA) where: Base-Base interactions energy: -334.084 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.246 local terms energy: -118.888324 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -436.776836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.776836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.549741 (E_RNA) where: Base-Base interactions energy: -317.126 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.552 local terms energy: -124.871536 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. 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: -402.272166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.272166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.018084 (E_RNA) where: Base-Base interactions energy: -285.568 where: short stacking energy: -112.971 Base-Backbone interact. energy: -1.617 local terms energy: -122.833658 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -605.348203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.669438 (E_RNA) where: Base-Base interactions energy: -442.814 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.002 local terms energy: -163.539790 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -584.504533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287074 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.043 local terms energy: -163.446667 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -571.253670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842309 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.000 local terms energy: -154.501863 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -47.298 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: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -571.478265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711524 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -158.424 Base-Backbone interact. energy: -1.354 local terms energy: -151.993557 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -45.158 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -575.612538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.612538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811077 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.135 local terms energy: -159.549227 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -521.671476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.671476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.507226 (E_RNA) where: Base-Base interactions energy: -381.484 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.042 local terms energy: -140.981269 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -488.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341967 (E_RNA) where: Base-Base interactions energy: -362.275 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.041 local terms energy: -129.026592 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -35.344 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -469.652613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.652613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.420416 (E_RNA) where: Base-Base interactions energy: -347.599 where: short stacking energy: -125.269 Base-Backbone interact. energy: -1.141 local terms energy: -128.680941 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -437.783221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.783221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.696969 (E_RNA) where: Base-Base interactions energy: -314.290 where: short stacking energy: -117.693 Base-Backbone interact. energy: 0.233 local terms energy: -127.640286 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -393.024890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.024890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.071796 (E_RNA) where: Base-Base interactions energy: -298.091 where: short stacking energy: -120.021 Base-Backbone interact. energy: 1.816 local terms energy: -110.796903 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -596.730545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.968803 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.005 local terms energy: -161.966505 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -597.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.038093 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -157.162615 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -574.689098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.792588 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.527 local terms energy: -160.544919 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -44.895 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -572.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019879 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.281 local terms energy: -155.024455 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -51.659 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -576.784251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197998 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.002 local terms energy: -160.387029 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -529.819606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.819606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373557 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -139.115 Base-Backbone interact. energy: -1.730 local terms energy: -145.175870 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -495.202254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.202254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016955 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.074 local terms energy: -123.635727 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -460.480072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.480072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.345861 (E_RNA) where: Base-Base interactions energy: -335.579 where: short stacking energy: -128.738 Base-Backbone interact. energy: 0.805 local terms energy: -135.571318 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -404.086908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.086908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.412903 (E_RNA) where: Base-Base interactions energy: -301.249 where: short stacking energy: -117.652 Base-Backbone interact. energy: 0.762 local terms energy: -110.925445 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -435.958882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.958882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.392272 (E_RNA) where: Base-Base interactions energy: -324.014 where: short stacking energy: -110.027 Base-Backbone interact. energy: 1.829 local terms energy: -116.207201 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -601.614168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.779010 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -162.017878 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -51.804 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: 51 Temperature: 0.950000 Total energy: -581.936105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191351 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.933 local terms energy: -155.220392 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -603.957760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.071951 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.002 local terms energy: -171.394681 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -53.890 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: 51 Temperature: 1.050000 Total energy: -583.945570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034506 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -153.672810 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.442 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -564.501642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.561086 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.623 local terms energy: -143.793556 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -50.254 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -503.127530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.127530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.121802 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.039 local terms energy: -128.980558 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.392883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.392883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.001350 (E_RNA) where: Base-Base interactions energy: -392.199 where: short stacking energy: -146.548 Base-Backbone interact. energy: 0.423 local terms energy: -115.225799 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -458.616238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.616238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.235051 (E_RNA) where: Base-Base interactions energy: -340.449 where: short stacking energy: -135.285 Base-Backbone interact. energy: 1.623 local terms energy: -126.409560 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -435.694189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.694189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.793430 (E_RNA) where: Base-Base interactions energy: -313.143 where: short stacking energy: -115.669 Base-Backbone interact. energy: 2.586 local terms energy: -129.236686 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -391.120597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.120597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.981800 (E_RNA) where: Base-Base interactions energy: -295.980 where: short stacking energy: -101.984 Base-Backbone interact. energy: 1.565 local terms energy: -101.566710 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 4.861 (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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -598.503364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849452 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -173.845 Base-Backbone interact. energy: -0.001 local terms energy: -155.841925 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.449 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -585.050145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196246 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -162.059 Base-Backbone interact. energy: 0.571 local terms energy: -155.638383 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -588.481388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713069 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.081 local terms energy: -161.308041 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.274 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -577.985634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.985634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588327 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.008 local terms energy: -154.532167 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -566.781464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.781464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.191350 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.005 local terms energy: -148.404175 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -510.050519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.050519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.438623 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -136.784 Base-Backbone interact. energy: 1.490 local terms energy: -138.273238 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -514.226819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.469246 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.314 local terms energy: -139.139770 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -461.411395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.411395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.778839 (E_RNA) where: Base-Base interactions energy: -326.895 where: short stacking energy: -128.541 Base-Backbone interact. energy: -0.883 local terms energy: -142.001460 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 8.367 (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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -445.929663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.929663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.403796 (E_RNA) where: Base-Base interactions energy: -325.798 where: short stacking energy: -119.699 Base-Backbone interact. energy: 0.218 local terms energy: -123.823666 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -417.420079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.420079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.358254 (E_RNA) where: Base-Base interactions energy: -312.090 where: short stacking energy: -110.122 Base-Backbone interact. energy: 2.914 local terms energy: -111.182654 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -601.322561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777404 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -161.067432 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -587.681693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926473 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.006 local terms energy: -159.554746 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -46.879 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -574.707855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132256 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.765 local terms energy: -155.342225 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -582.131928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245220 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.002 local terms energy: -154.508991 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.159 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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -581.419451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.503877 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -165.652 Base-Backbone interact. energy: 0.123 local terms energy: -145.729210 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -514.404011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.404011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.828341 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -139.990 Base-Backbone interact. energy: 0.395 local terms energy: -131.071018 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -503.724219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.724219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.187086 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -137.600 Base-Backbone interact. energy: 1.873 local terms energy: -136.048086 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -448.782189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.516134 (E_RNA) where: Base-Base interactions energy: -328.614 where: short stacking energy: -118.588 Base-Backbone interact. energy: 0.142 local terms energy: -124.044107 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -444.664694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.598119 (E_RNA) where: Base-Base interactions energy: -329.669 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.912 local terms energy: -119.016720 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -435.275764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.275764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.600113 (E_RNA) where: Base-Base interactions energy: -325.064 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.770 local terms energy: -112.765377 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -29.508 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -600.269903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492419 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.001 local terms energy: -156.762198 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -592.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325074 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -172.835 Base-Backbone interact. energy: 0.156 local terms energy: -150.019285 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.344 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -591.656102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823664 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.002 local terms energy: -166.392382 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.691 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -571.785961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077383 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.799 local terms energy: -143.316677 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -46.354 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: 54 Temperature: 1.100000 Total energy: -577.975902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.975902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333436 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.002 local terms energy: -155.136330 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -519.148173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.635250 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -138.394 Base-Backbone interact. energy: 0.412 local terms energy: -143.497273 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -512.112053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.635690 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.181 local terms energy: -146.350142 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -443.724971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.724971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270237 (E_RNA) where: Base-Base interactions energy: -324.378 where: short stacking energy: -124.488 Base-Backbone interact. energy: -0.548 local terms energy: -124.344626 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -424.986517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.986517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656160 (E_RNA) where: Base-Base interactions energy: -322.870 where: short stacking energy: -115.606 Base-Backbone interact. energy: 1.573 local terms energy: -117.358766 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -455.698103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.698103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.072874 (E_RNA) where: Base-Base interactions energy: -340.861 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.651 local terms energy: -116.561137 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -603.444461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846505 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.001 local terms energy: -159.852357 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -591.516867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698087 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.002 local terms energy: -165.017217 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.819 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -578.716675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823237 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.002 local terms energy: -143.737162 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -579.477822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689891 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.003 local terms energy: -149.902149 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -46.586 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: 55 Temperature: 1.100000 Total energy: -553.856421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.856421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.321444 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.707 local terms energy: -140.382670 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -45.239 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -509.162725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.162725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.761048 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.366 local terms energy: -125.362199 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 2.598 (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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -513.852188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.852188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.695908 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.601 local terms energy: -143.778233 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -448.114166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.114166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.673353 (E_RNA) where: Base-Base interactions energy: -328.631 where: short stacking energy: -124.915 Base-Backbone interact. energy: -0.485 local terms energy: -131.557479 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 12.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -419.591228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.591228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.297298 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -110.102 Base-Backbone interact. energy: 2.898 local terms energy: -113.874434 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -450.585182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.585182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.823229 (E_RNA) where: Base-Base interactions energy: -341.610 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.163 local terms energy: -113.050559 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -600.886131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061861 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.001 local terms energy: -161.121102 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -598.392477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620183 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.000 local terms energy: -172.544287 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -50.011 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -586.318123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686496 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.011 local terms energy: -156.763726 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -579.065322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.065322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266129 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.001 local terms energy: -164.242462 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -560.083517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.083517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258430 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.220 local terms energy: -141.959353 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -527.209960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.209960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586430 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.455 local terms energy: -125.684334 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -38.574 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -517.264461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.264461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.019159 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -148.448 Base-Backbone interact. energy: 3.798 local terms energy: -134.060849 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -455.976455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.976455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.191781 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -121.682 Base-Backbone interact. energy: -1.434 local terms energy: -134.602369 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 11.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -473.230214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.230214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.581882 (E_RNA) where: Base-Base interactions energy: -349.556 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.758 local terms energy: -125.267786 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -410.746861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.746861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.135802 (E_RNA) where: Base-Base interactions energy: -297.182 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.275 local terms energy: -120.678884 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 7.389 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -604.189042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306473 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.002 local terms energy: -174.945587 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -50.686 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: 57 Temperature: 0.950000 Total energy: -593.959576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594169 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.166 local terms energy: -155.960135 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -594.719380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.719380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916523 (E_RNA) where: Base-Base interactions energy: -433.757 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.001 local terms energy: -161.158608 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -576.042540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.417867 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.299 local terms energy: -150.262174 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -44.455 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -576.851899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901191 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.003 local terms energy: -153.190075 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -48.670 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -529.930477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.930477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328315 (E_RNA) where: Base-Base interactions energy: -385.272 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.549 local terms energy: -144.507014 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -527.033834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.033834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.776385 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.409 local terms energy: -140.109933 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -494.227971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.227971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.664842 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -130.092 Base-Backbone interact. energy: -1.863 local terms energy: -126.729879 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -446.259076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.259076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.154087 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -132.261 Base-Backbone interact. energy: -0.161 local terms energy: -114.560209 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -34.183 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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -439.821226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.190931 (E_RNA) where: Base-Base interactions energy: -322.532 where: short stacking energy: -122.405 Base-Backbone interact. energy: -2.298 local terms energy: -118.360823 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -601.126894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190559 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.001 local terms energy: -164.006364 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -596.174996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431074 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.020 local terms energy: -162.240993 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -567.311687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.311687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620120 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.550 local terms energy: -149.255464 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -582.232964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432083 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.043 local terms energy: -148.528781 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.736 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -573.940680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320193 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.239 local terms energy: -151.111746 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -517.518954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.518954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109841 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -129.764 Base-Backbone interact. energy: 0.767 local terms energy: -137.284168 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -500.116577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.116577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.271620 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.077 local terms energy: -121.953367 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -491.550248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.550248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.973782 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -138.399 Base-Backbone interact. energy: 4.935 local terms energy: -125.225321 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -472.130744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.130744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.909748 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -133.656 Base-Backbone interact. energy: 0.182 local terms energy: -119.446630 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -425.166147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.166147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.969383 (E_RNA) where: Base-Base interactions energy: -322.870 where: short stacking energy: -120.045 Base-Backbone interact. energy: 1.704 local terms energy: -109.802761 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -610.001518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.230892 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.001 local terms energy: -165.119461 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -573.413264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698301 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.200 local terms energy: -150.502847 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -589.694590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.694590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841465 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.002 local terms energy: -150.762403 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -589.660240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776457 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.004 local terms energy: -153.932363 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -568.965134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.965134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.175309 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.123 local terms energy: -140.868612 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -540.162724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.162724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.990228 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -147.868 Base-Backbone interact. energy: 0.432 local terms energy: -145.243664 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -522.737948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.737948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213883 (E_RNA) where: Base-Base interactions energy: -392.408 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.658 local terms energy: -130.148743 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -36.110 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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -489.452593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.452593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.809017 (E_RNA) where: Base-Base interactions energy: -372.014 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.184 local terms energy: -118.611119 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -498.547814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.547814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.247657 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.745 local terms energy: -131.693577 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -421.588987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.588987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.143673 (E_RNA) where: Base-Base interactions energy: -306.275 where: short stacking energy: -116.255 Base-Backbone interact. energy: -1.094 local terms energy: -129.774302 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 15.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -605.899448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.150117 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.005 local terms energy: -166.297366 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -596.064736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.312920 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.047 local terms energy: -164.139588 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -594.367677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.757571 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.004 local terms energy: -154.707774 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -589.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477571 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.003 local terms energy: -162.521755 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -581.681706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873963 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.002 local terms energy: -153.694125 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -526.319665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.319665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.538431 (E_RNA) where: Base-Base interactions energy: -386.095 where: short stacking energy: -143.442 Base-Backbone interact. energy: 0.599 local terms energy: -145.042174 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 4.219 (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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -501.274829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.274829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.075606 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.590 local terms energy: -124.585880 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -40.023 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: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -513.367494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.367494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340917 (E_RNA) where: Base-Base interactions energy: -386.048 where: short stacking energy: -140.310 Base-Backbone interact. energy: -1.195 local terms energy: -127.097671 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -488.202169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.202169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231541 (E_RNA) where: Base-Base interactions energy: -375.168 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.810 local terms energy: -115.122254 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -437.679291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.679291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.028226 (E_RNA) where: Base-Base interactions energy: -322.098 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.205 local terms energy: -127.725757 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 12.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.920059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173143 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.000 local terms energy: -170.265055 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -598.477434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554983 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.000 local terms energy: -164.767735 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -576.958951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250221 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.317 local terms energy: -159.856168 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.596 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -585.097761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.097761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192971 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.001 local terms energy: -154.165515 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -574.335676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494045 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -151.957529 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -521.032942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.032942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.299608 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -138.051 Base-Backbone interact. energy: 1.392 local terms energy: -135.883014 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -41.503 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -503.480059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.480059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.778546 (E_RNA) where: Base-Base interactions energy: -364.585 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.720 local terms energy: -142.544868 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -511.778068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.717143 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -143.018 Base-Backbone interact. energy: -1.004 local terms energy: -121.154262 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -501.391599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.391599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.075137 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -140.262 Base-Backbone interact. energy: 4.324 local terms energy: -121.445637 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -403.815508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.815508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.069900 (E_RNA) where: Base-Base interactions energy: -302.863 where: short stacking energy: -120.284 Base-Backbone interact. energy: -0.710 local terms energy: -113.496042 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 13.254 (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: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -607.968103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266880 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -169.996225 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -596.561112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714965 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.211 local terms energy: -159.701753 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -596.359664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596632 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.239 local terms energy: -163.483469 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.090 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -575.481673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837404 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.801 local terms energy: -149.100397 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -44.714 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -591.736461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967858 (E_RNA) where: Base-Base interactions energy: -433.773 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.001 local terms energy: -158.194006 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -529.812607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.812607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349536 (E_RNA) where: Base-Base interactions energy: -382.982 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.554 local terms energy: -146.813272 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -40.132 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -509.762866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.762866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.557301 (E_RNA) where: Base-Base interactions energy: -379.522 where: short stacking energy: -143.272 Base-Backbone interact. energy: 1.031 local terms energy: -132.065957 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -41.635 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: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -500.107648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.107648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561938 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -139.219 Base-Backbone interact. energy: -1.234 local terms energy: -138.009514 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 5.454 (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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -495.752217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.752217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.794157 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -134.747 Base-Backbone interact. energy: 0.609 local terms energy: -126.976181 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -400.513799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.513799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.056774 (E_RNA) where: Base-Base interactions energy: -291.900 where: short stacking energy: -123.049 Base-Backbone interact. energy: 4.377 local terms energy: -127.533309 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 14.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -612.285543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.285543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.804378 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.000 local terms energy: -168.926204 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -592.984257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133353 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.217 local terms energy: -158.692484 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -598.017011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.017011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643192 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.001 local terms energy: -169.163514 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -590.283687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465674 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.002 local terms energy: -158.474275 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -563.140707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477993 (E_RNA) where: Base-Base interactions energy: -417.035 where: short stacking energy: -161.926 Base-Backbone interact. energy: -1.013 local terms energy: -146.573908 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -534.410150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.410150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.812049 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -146.207 Base-Backbone interact. energy: 0.261 local terms energy: -143.011239 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -515.887533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.887533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.209795 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.023 local terms energy: -144.289287 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -495.067788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387047 (E_RNA) where: Base-Base interactions energy: -372.274 where: short stacking energy: -140.936 Base-Backbone interact. energy: 1.597 local terms energy: -131.615411 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -491.279590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.279590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.490224 (E_RNA) where: Base-Base interactions energy: -373.409 where: short stacking energy: -136.640 Base-Backbone interact. energy: -1.258 local terms energy: -119.770818 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -393.421438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.549666 (E_RNA) where: Base-Base interactions energy: -293.844 where: short stacking energy: -109.072 Base-Backbone interact. energy: -1.104 local terms energy: -114.601570 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 16.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -600.867431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.144732 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.001 local terms energy: -163.074129 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -598.642685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903391 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.001 local terms energy: -161.831319 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -52.387 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -589.447450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719432 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.000 local terms energy: -158.349815 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.617 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -583.057702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.262097 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.239 local terms energy: -156.193946 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -52.340 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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -564.420496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737500 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.564 local terms energy: -149.180847 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -522.218452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.714599 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -145.553 Base-Backbone interact. energy: 1.850 local terms energy: -132.995421 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -35.109 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: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -509.929683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.929683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.150339 (E_RNA) where: Base-Base interactions energy: -370.036 where: short stacking energy: -141.264 Base-Backbone interact. energy: 0.820 local terms energy: -142.397892 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -495.809399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.809399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.258138 (E_RNA) where: Base-Base interactions energy: -375.543 where: short stacking energy: -143.859 Base-Backbone interact. energy: 0.628 local terms energy: -122.344005 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -488.496776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.496776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.370322 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -140.603 Base-Backbone interact. energy: 2.125 local terms energy: -110.619863 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -386.379370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.379370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.338237 (E_RNA) where: Base-Base interactions energy: -294.093 where: short stacking energy: -108.352 Base-Backbone interact. energy: 1.709 local terms energy: -103.954607 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 9.959 (S_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: 65 Temperature: 0.900000 Total energy: -605.100874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.278264 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.018 local terms energy: -165.109617 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.743 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: 65 Temperature: 0.950000 Total energy: -596.258935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.487383 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.016 local terms energy: -163.391848 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.411 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.505348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656740 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.001 local terms energy: -161.674914 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -589.038504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374082 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.070754 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.407 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -561.437055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.989860 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.472 local terms energy: -156.599608 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -533.439794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.967596 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -140.112 Base-Backbone interact. energy: 0.076 local terms energy: -134.247748 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -521.806423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639200 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -147.524 Base-Backbone interact. energy: 1.081 local terms energy: -142.666292 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -41.099 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -501.043017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.043017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358447 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -138.369 Base-Backbone interact. energy: 0.030 local terms energy: -119.115940 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -488.582232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.582232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531905 (E_RNA) where: Base-Base interactions energy: -367.637 where: short stacking energy: -137.727 Base-Backbone interact. energy: 0.167 local terms energy: -123.061955 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -380.337232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.337232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701476 (E_RNA) where: Base-Base interactions energy: -287.214 where: short stacking energy: -112.095 Base-Backbone interact. energy: 2.071 local terms energy: -106.559146 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 11.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -598.222433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477207 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.402 local terms energy: -164.704133 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.281583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518843 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.001 local terms energy: -160.771354 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -588.992803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168689 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.364 local terms energy: -154.220985 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -51.710 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: 66 Temperature: 1.050000 Total energy: -593.647702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854113 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.002 local terms energy: -154.730153 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -553.107125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.107125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.912210 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -156.413 Base-Backbone interact. energy: 0.379 local terms energy: -144.854614 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -538.931066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.931066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.142015 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.239 local terms energy: -140.899526 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -527.576677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.576677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.083353 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -142.411 Base-Backbone interact. energy: 1.997 local terms energy: -142.368387 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -42.570 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -501.236601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.236601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.919777 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -140.018 Base-Backbone interact. energy: 1.241 local terms energy: -113.826841 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -477.102632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.102632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.683900 (E_RNA) where: Base-Base interactions energy: -353.769 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.419 local terms energy: -125.924666 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -373.853403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.853403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.134968 (E_RNA) where: Base-Base interactions energy: -288.384 where: short stacking energy: -112.319 Base-Backbone interact. energy: 0.812 local terms energy: -99.563392 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 13.282 (S_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: 67 Temperature: 0.900000 Total energy: -598.528889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710998 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.241 local terms energy: -167.100583 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -588.601391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749511 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -162.645 Base-Backbone interact. energy: -1.042 local terms energy: -159.992871 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -589.099424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303317 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.001 local terms energy: -164.930830 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -593.290049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496325 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.000 local terms energy: -161.069812 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -532.125815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.125815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150866 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.921 local terms energy: -141.126734 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -542.723227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.723227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.509795 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.262 local terms energy: -150.243759 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -44.778 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: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -509.631932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.631932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.321004 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.425 local terms energy: -124.834354 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -503.953332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218424 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -134.088 Base-Backbone interact. energy: 1.467 local terms energy: -132.800155 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -36.457 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: 67 Temperature: 1.300000 Total energy: -484.832167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.295089 (E_RNA) where: Base-Base interactions energy: -352.580 where: short stacking energy: -125.502 Base-Backbone interact. energy: 1.122 local terms energy: -136.836786 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -390.936689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.936689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.303569 (E_RNA) where: Base-Base interactions energy: -285.666 where: short stacking energy: -103.759 Base-Backbone interact. energy: -1.384 local terms energy: -116.253655 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 12.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -608.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262262 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.001 local terms energy: -168.219398 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -594.964156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.964156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.242102 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -165.643 Base-Backbone interact. energy: 0.062 local terms energy: -162.877322 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -583.736626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745621 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.002 local terms energy: -149.476510 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.521 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -593.515890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846911 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.001 local terms energy: -157.833206 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -564.150788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276924 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.274 local terms energy: -151.076061 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.015 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -539.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.065470 (E_RNA) where: Base-Base interactions energy: -394.699 where: short stacking energy: -149.085 Base-Backbone interact. energy: 1.218 local terms energy: -146.584559 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -512.561902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.561902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698324 (E_RNA) where: Base-Base interactions energy: -376.760 where: short stacking energy: -137.608 Base-Backbone interact. energy: 0.946 local terms energy: -137.884653 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -503.746853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.746853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666495 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -132.794 Base-Backbone interact. energy: 4.103 local terms energy: -137.614849 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -484.733502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.711243 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.243 local terms energy: -121.707895 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -432.491768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.491768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484929 (E_RNA) where: Base-Base interactions energy: -324.406 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.733 local terms energy: -120.346456 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 12.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -604.942857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092281 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.001 local terms energy: -162.294887 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.632 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -597.076339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.076339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210072 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.041 local terms energy: -162.352336 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -592.293320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438751 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.001 local terms energy: -156.373687 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -557.320294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.796451 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.312 local terms energy: -139.830211 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -591.502600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.502600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805746 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.002 local terms energy: -163.839031 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.652 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -525.534058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.534058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883634 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -144.237 Base-Backbone interact. energy: 0.456 local terms energy: -135.790895 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -42.290 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: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -517.909155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.909155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.191684 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -151.413 Base-Backbone interact. energy: 1.443 local terms energy: -129.483799 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -497.635261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.635261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.327068 (E_RNA) where: Base-Base interactions energy: -356.938 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.350 local terms energy: -144.729796 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -490.038921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.038921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.165547 (E_RNA) where: Base-Base interactions energy: -352.976 where: short stacking energy: -128.650 Base-Backbone interact. energy: 0.635 local terms energy: -139.824786 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -435.829185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.829185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.760687 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -122.400 Base-Backbone interact. energy: 1.910 local terms energy: -123.805741 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -606.038940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.038940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.270929 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.003 local terms energy: -176.584478 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -592.228238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781146 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.003 local terms energy: -159.298332 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.170 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -584.347479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.347479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468455 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.004 local terms energy: -152.459594 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -560.602192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.602192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027306 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.086 local terms energy: -142.566034 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -583.579230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919155 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.009 local terms energy: -155.363201 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -538.571095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.493473 (E_RNA) where: Base-Base interactions energy: -378.530 where: short stacking energy: -136.167 Base-Backbone interact. energy: -1.029 local terms energy: -159.933931 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -40.149 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -514.160382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.160382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.762953 (E_RNA) where: Base-Base interactions energy: -369.710 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.350 local terms energy: -144.703181 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -38.054 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -488.988009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.988009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.669566 (E_RNA) where: Base-Base interactions energy: -355.731 where: short stacking energy: -127.338 Base-Backbone interact. energy: -0.316 local terms energy: -136.910904 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -509.520508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.520508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.046465 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -146.974 Base-Backbone interact. energy: 7.170 local terms energy: -128.966158 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -40.653 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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -444.123329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.209492 (E_RNA) where: Base-Base interactions energy: -341.000 where: short stacking energy: -122.413 Base-Backbone interact. energy: 0.622 local terms energy: -106.760876 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -606.787882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.787882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120857 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.015 local terms energy: -170.972059 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -593.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376681 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.032 local terms energy: -160.731705 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -47.347 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -589.670319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855591 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.008 local terms energy: -155.717812 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -46.761 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -595.092218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.092218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123894 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.003 local terms energy: -159.756373 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -51.417 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -553.779298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192919 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.219 local terms energy: -138.624484 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -513.428680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.428680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820965 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -136.108 Base-Backbone interact. energy: -0.059 local terms energy: -136.141967 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -532.737343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.737343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.759334 (E_RNA) where: Base-Base interactions energy: -389.132 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.543 local terms energy: -144.084696 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -493.482110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.725994 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -129.637 Base-Backbone interact. energy: 4.679 local terms energy: -139.963629 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -465.176180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.176180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.432506 (E_RNA) where: Base-Base interactions energy: -361.038 where: short stacking energy: -128.225 Base-Backbone interact. energy: -0.187 local terms energy: -106.208161 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -446.029612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.029612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.547787 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -131.759 Base-Backbone interact. energy: 1.380 local terms energy: -99.200692 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -6.593 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -603.344776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.645669 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.001 local terms energy: -162.672602 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -589.579047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365351 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.000 local terms energy: -160.411579 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -594.732283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241558 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.045 local terms energy: -157.944381 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.116 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -592.191595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228951 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.002 local terms energy: -160.769684 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -559.286786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810422 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.746 local terms energy: -143.344129 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -522.944259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.944259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.407318 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -144.472 Base-Backbone interact. energy: 1.280 local terms energy: -142.514561 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -516.199986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.873004 (E_RNA) where: Base-Base interactions energy: -371.441 where: short stacking energy: -137.380 Base-Backbone interact. energy: 1.283 local terms energy: -146.715951 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -41.184 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -485.154234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.154234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.796737 (E_RNA) where: Base-Base interactions energy: -362.770 where: short stacking energy: -132.881 Base-Backbone interact. energy: 2.929 local terms energy: -126.956246 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -423.761763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.761763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.135733 (E_RNA) where: Base-Base interactions energy: -307.823 where: short stacking energy: -114.598 Base-Backbone interact. energy: 0.769 local terms energy: -122.510618 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -458.351774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.351774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.827847 (E_RNA) where: Base-Base interactions energy: -356.707 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.108 local terms energy: -102.012854 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -33.470 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -607.920010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314411 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.007 local terms energy: -173.045086 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -618.583925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.583925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.749278 (E_RNA) where: Base-Base interactions energy: -451.270 where: short stacking energy: -179.510 Base-Backbone interact. energy: -0.001 local terms energy: -168.101309 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -583.342867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.342867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564225 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.002 local terms energy: -152.547989 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.917 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -584.389328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.477835 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.000 local terms energy: -156.264490 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.089 (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: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -551.859147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.859147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.363519 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.586 local terms energy: -143.780167 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -526.914328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.009409 (E_RNA) where: Base-Base interactions energy: -385.842 where: short stacking energy: -139.153 Base-Backbone interact. energy: 0.132 local terms energy: -142.300022 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -521.424477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458866 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -139.172 Base-Backbone interact. energy: -1.252 local terms energy: -132.005042 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -486.992381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.992381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.768622 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -129.641 Base-Backbone interact. energy: 2.597 local terms energy: -130.841913 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -455.251025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.251025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.403505 (E_RNA) where: Base-Base interactions energy: -336.087 where: short stacking energy: -126.380 Base-Backbone interact. energy: 0.222 local terms energy: -125.538954 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -35.757 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -450.728923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.179047 (E_RNA) where: Base-Base interactions energy: -346.613 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.459 local terms energy: -113.106925 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -605.825633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.825633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.856197 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.209 local terms energy: -162.732554 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -603.578354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696806 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.383981 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.861272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.138264 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.001 local terms energy: -161.252318 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -585.424817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.424817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528172 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -166.418774 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -555.390069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524822 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -153.704 Base-Backbone interact. energy: -1.236 local terms energy: -153.313492 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -526.260937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.260937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.839689 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.179 local terms energy: -140.054557 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -38.037 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -528.705412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.705412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.731976 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -138.596 Base-Backbone interact. energy: 0.004 local terms energy: -140.871095 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -480.804164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.804164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.837749 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.467 local terms energy: -123.245611 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -469.356096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.356096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.964868 (E_RNA) where: Base-Base interactions energy: -341.473 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.185 local terms energy: -137.190126 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -463.392449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.392449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.223112 (E_RNA) where: Base-Base interactions energy: -344.341 where: short stacking energy: -129.182 Base-Backbone interact. energy: 0.440 local terms energy: -124.610646 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 4.831 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -601.283549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447414 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.000 local terms energy: -157.666303 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -601.945668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.992059 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.048 local terms energy: -162.938438 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -599.938398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.161950 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.043 local terms energy: -162.280806 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -570.648500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.116612 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.067 local terms energy: -151.632071 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -566.834821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995605 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.001 local terms energy: -147.049696 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.611 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -513.852820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.762661 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.095 local terms energy: -143.624475 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -497.489210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.489210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040805 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -133.779 Base-Backbone interact. energy: -1.659 local terms energy: -133.505705 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -470.151425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.151425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.291857 (E_RNA) where: Base-Base interactions energy: -346.337 where: short stacking energy: -129.495 Base-Backbone interact. energy: 1.823 local terms energy: -128.777340 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -459.942404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.942404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.579640 (E_RNA) where: Base-Base interactions energy: -342.340 where: short stacking energy: -129.529 Base-Backbone interact. energy: 2.167 local terms energy: -122.405920 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -497.401922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.401922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.221992 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -137.238 Base-Backbone interact. energy: 1.571 local terms energy: -130.340914 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -604.917758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.917758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250429 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.000 local terms energy: -168.308468 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -602.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139337 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.127 local terms energy: -163.671239 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -599.798697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144289 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.002 local terms energy: -167.043943 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -573.587078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.741145 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.819 local terms energy: -165.291595 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -580.329176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467376 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.010 local terms energy: -152.590278 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -502.460965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.460965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244780 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.600 local terms energy: -122.260322 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -524.332753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.332753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.943216 (E_RNA) where: Base-Base interactions energy: -379.338 where: short stacking energy: -139.928 Base-Backbone interact. energy: 0.880 local terms energy: -146.484829 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -473.094662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.094662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.482963 (E_RNA) where: Base-Base interactions energy: -355.435 where: short stacking energy: -135.441 Base-Backbone interact. energy: 0.293 local terms energy: -122.340870 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -494.619177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789798 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -131.806 Base-Backbone interact. energy: 1.628 local terms energy: -135.870413 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -473.780755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.780755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464195 (E_RNA) where: Base-Base interactions energy: -353.746 where: short stacking energy: -121.793 Base-Backbone interact. energy: -0.309 local terms energy: -120.409037 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -604.727985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.727985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966584 (E_RNA) where: Base-Base interactions energy: -444.943 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.001 local terms energy: -160.021692 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.802 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -592.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977062 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.005 local terms energy: -154.547561 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.411244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.411244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803347 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.000 local terms energy: -169.398891 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.360 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -582.297716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.297716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855674 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -168.449 Base-Backbone interact. energy: 0.040 local terms energy: -154.002935 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.717 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -549.701407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.701407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088294 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.111 local terms energy: -139.953320 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -505.272265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.272265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.572895 (E_RNA) where: Base-Base interactions energy: -362.328 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.065 local terms energy: -145.180088 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -521.439401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.439401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838957 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -145.863 Base-Backbone interact. energy: 1.180 local terms energy: -141.277667 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -488.435090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.435090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.560864 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -134.174 Base-Backbone interact. energy: 4.748 local terms energy: -118.500476 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -460.976171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.976171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.779283 (E_RNA) where: Base-Base interactions energy: -340.035 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.344 local terms energy: -125.400737 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -450.493278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.493278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.996267 (E_RNA) where: Base-Base interactions energy: -330.235 where: short stacking energy: -124.224 Base-Backbone interact. energy: 0.355 local terms energy: -128.116155 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 7.503 (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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -605.909045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.909045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.026480 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.041 local terms energy: -170.584231 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -599.093140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461518 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.042 local terms energy: -167.249369 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -589.268327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601182 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -164.745297 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -587.907739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443029 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.002 local terms energy: -155.740637 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -556.987245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.987245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.545435 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.773 local terms energy: -150.773199 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.558 (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: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.460180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.460180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.190213 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -139.091 Base-Backbone interact. energy: 1.275 local terms energy: -133.160280 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -517.712218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.911515 (E_RNA) where: Base-Base interactions energy: -378.758 where: short stacking energy: -144.449 Base-Backbone interact. energy: 1.079 local terms energy: -147.160270 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -509.426977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.426977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.949144 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -145.748 Base-Backbone interact. energy: 1.198 local terms energy: -130.466068 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -444.894729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.894729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.571996 (E_RNA) where: Base-Base interactions energy: -329.408 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.384 local terms energy: -126.780240 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 11.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -462.836686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.836686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.636705 (E_RNA) where: Base-Base interactions energy: -338.308 where: short stacking energy: -125.628 Base-Backbone interact. energy: 2.498 local terms energy: -134.826861 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -604.817215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964024 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.015 local terms energy: -168.828272 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -53.960 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: 79 Temperature: 0.950000 Total energy: -602.838107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970796 (E_RNA) where: Base-Base interactions energy: -443.862 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.001 local terms energy: -159.108416 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -597.920540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.920540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338503 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.011 local terms energy: -159.053506 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -583.839176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098549 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.003 local terms energy: -162.331274 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -568.574893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.058681 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.015 local terms energy: -150.219840 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -525.051718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.051718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.369107 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -144.033 Base-Backbone interact. energy: 0.732 local terms energy: -133.819730 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -503.264759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.264759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245814 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -143.144 Base-Backbone interact. energy: 1.447 local terms energy: -134.129970 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -39.632 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -505.173191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849413 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -138.416 Base-Backbone interact. energy: 0.916 local terms energy: -132.304109 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -444.568646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.568646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.266753 (E_RNA) where: Base-Base interactions energy: -340.140 where: short stacking energy: -124.729 Base-Backbone interact. energy: 1.455 local terms energy: -113.790067 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -428.382308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.382308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.955840 (E_RNA) where: Base-Base interactions energy: -323.120 where: short stacking energy: -130.207 Base-Backbone interact. energy: 2.815 local terms energy: -118.069921 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -603.340896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.653890 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.002 local terms energy: -168.815768 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -600.964542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372747 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.002 local terms energy: -163.716805 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -593.089282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209184 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -165.277 Base-Backbone interact. energy: 0.268 local terms energy: -170.508269 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -588.940187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197834 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.042 local terms energy: -167.815383 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -47.833 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: 80 Temperature: 1.100000 Total energy: -551.499491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.499491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.170153 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -151.714 Base-Backbone interact. energy: 0.367 local terms energy: -150.381408 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -555.853713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433850 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.008 local terms energy: -144.385283 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.024 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -510.578894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.578894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820897 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -140.607 Base-Backbone interact. energy: 0.378 local terms energy: -140.923374 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 4.242 (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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -510.656593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.656593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.276922 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -140.204 Base-Backbone interact. energy: 1.241 local terms energy: -135.358992 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -453.615140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.615140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.920551 (E_RNA) where: Base-Base interactions energy: -332.524 where: short stacking energy: -122.577 Base-Backbone interact. energy: -0.122 local terms energy: -125.907846 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -407.775489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.775489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.925630 (E_RNA) where: Base-Base interactions energy: -316.484 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.062 local terms energy: -105.932725 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 12.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -604.672400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.672400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092524 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.003 local terms energy: -168.638748 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.429 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -590.840953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885122 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -159.584646 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -596.891062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322867 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.000 local terms energy: -172.135936 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.817754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203857 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.004 local terms energy: -162.141225 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -536.643540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165752 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -146.343 Base-Backbone interact. energy: 4.883 local terms energy: -138.751680 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -568.442497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619452 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.095 local terms energy: -147.184816 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -50.634 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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -506.355840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.355840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.056734 (E_RNA) where: Base-Base interactions energy: -371.592 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.067 local terms energy: -135.397615 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -518.410216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.410216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.925518 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -135.297 Base-Backbone interact. energy: 1.386 local terms energy: -142.300932 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 2.515 (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: 81 Temperature: 1.300000 Total energy: -442.757833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.757833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.104835 (E_RNA) where: Base-Base interactions energy: -336.754 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.016 local terms energy: -112.842133 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -481.517574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.362731 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.645 local terms energy: -125.143401 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 3.845 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -607.154765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.154765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.373736 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -175.722 Base-Backbone interact. energy: -0.004 local terms energy: -169.735460 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -597.366681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542245 (E_RNA) where: Base-Base interactions energy: -434.734 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.083 local terms energy: -162.726073 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -51.006 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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -598.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013679 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -164.748267 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.936 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -594.098010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.098010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193133 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.218 local terms energy: -157.999091 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -570.009654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515344 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.002 local terms energy: -154.116327 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.815 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -520.028906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.752865 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -135.557 Base-Backbone interact. energy: 0.334 local terms energy: -139.206099 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -522.551813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.959033 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -132.808 Base-Backbone interact. energy: -0.594 local terms energy: -147.757176 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -503.641410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.641410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.233765 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -135.711 Base-Backbone interact. energy: 0.374 local terms energy: -133.389194 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -492.734171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.734171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.371498 (E_RNA) where: Base-Base interactions energy: -365.830 where: short stacking energy: -145.406 Base-Backbone interact. energy: 1.403 local terms energy: -131.944068 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -420.642384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.642384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.463736 (E_RNA) where: Base-Base interactions energy: -315.063 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.407 local terms energy: -112.000007 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -603.505862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005330 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.000 local terms energy: -169.170681 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -51.264 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -603.013505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223704 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.000 local terms energy: -168.086829 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -50.425 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: 83 Temperature: 1.000000 Total energy: -587.299555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605876 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.001 local terms energy: -154.317755 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -587.773730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.773730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950706 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.001 local terms energy: -157.868415 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -567.282972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498671 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.011 local terms energy: -147.834876 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.576 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -519.954301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.523126 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.528 local terms energy: -137.501641 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -516.293007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.293007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.962335 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -142.564 Base-Backbone interact. energy: 1.468 local terms energy: -131.870039 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -493.913094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.913094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.592366 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -135.965 Base-Backbone interact. energy: 0.485 local terms energy: -138.428065 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -491.926979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.764425 (E_RNA) where: Base-Base interactions energy: -363.325 where: short stacking energy: -134.084 Base-Backbone interact. energy: 0.700 local terms energy: -130.139369 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -38.401 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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -413.172638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.172638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.914075 (E_RNA) where: Base-Base interactions energy: -302.518 where: short stacking energy: -111.209 Base-Backbone interact. energy: 0.303 local terms energy: -120.890328 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -603.483356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506268 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.280 local terms energy: -166.940502 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -597.274733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419791 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.000 local terms energy: -164.726842 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -588.413812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666797 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.003 local terms energy: -161.422604 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -579.806197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.121182 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.001 local terms energy: -149.814122 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -580.624989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877788 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.001 local terms energy: -149.893528 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -515.548198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.548198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.316508 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -153.186 Base-Backbone interact. energy: 0.679 local terms energy: -127.675632 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -509.557580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383577 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -144.139 Base-Backbone interact. energy: 3.560 local terms energy: -123.357441 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -511.892650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.892650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.947058 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -147.113 Base-Backbone interact. energy: 3.965 local terms energy: -138.470380 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -489.767533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006274 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -128.165 Base-Backbone interact. energy: 0.188 local terms energy: -127.315398 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -34.274 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -438.344829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.344829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.655728 (E_RNA) where: Base-Base interactions energy: -322.921 where: short stacking energy: -123.714 Base-Backbone interact. energy: 3.368 local terms energy: -126.102827 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 7.311 (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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -606.812346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.812346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886548 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.002 local terms energy: -161.432909 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.910 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -601.249086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.249086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798902 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -168.673 Base-Backbone interact. energy: 0.301 local terms energy: -169.796123 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -588.403881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562749 (E_RNA) where: Base-Base interactions energy: -440.469 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -148.092125 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -51.469 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: 85 Temperature: 1.050000 Total energy: -574.356626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.019851 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.004 local terms energy: -152.868608 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.196 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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -571.007887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300411 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.004 local terms energy: -151.676381 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.764 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -527.528908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.528908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.998879 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -146.800 Base-Backbone interact. energy: 1.739 local terms energy: -146.761175 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -500.425916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.425916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941009 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -141.022 Base-Backbone interact. energy: 0.294 local terms energy: -128.663687 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -40.444 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -493.283208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.283208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.686567 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -142.981 Base-Backbone interact. energy: 3.315 local terms energy: -123.750731 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -493.279989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.279989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.974478 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -129.031 Base-Backbone interact. energy: 0.380 local terms energy: -127.327054 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -414.167848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.167848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.684893 (E_RNA) where: Base-Base interactions energy: -294.353 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.145 local terms energy: -127.187505 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -29.699 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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.706919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.943211 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.001 local terms energy: -170.234846 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -597.865265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075516 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -166.057779 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -52.281 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -595.247259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.497225 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.002 local terms energy: -159.448262 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.536 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -580.974579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.286521 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.002 local terms energy: -153.272731 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.772 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: 86 Temperature: 1.100000 Total energy: -573.728665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956612 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.280 local terms energy: -150.700021 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -46.261 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: 86 Temperature: 1.150000 Total energy: -531.568367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.191423 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -140.972 Base-Backbone interact. energy: -1.281 local terms energy: -142.344673 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -513.886514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.288533 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.844 local terms energy: -140.133185 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -502.831917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.230634 (E_RNA) where: Base-Base interactions energy: -371.416 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.057 local terms energy: -132.757531 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -36.811 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: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -482.171006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.171006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.465023 (E_RNA) where: Base-Base interactions energy: -352.693 where: short stacking energy: -131.366 Base-Backbone interact. energy: 5.124 local terms energy: -137.895820 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -426.662777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.662777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.788946 (E_RNA) where: Base-Base interactions energy: -312.371 where: short stacking energy: -118.694 Base-Backbone interact. energy: 7.778 local terms energy: -126.195900 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 4.126 (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: 87 Temperature: 0.900000 Total energy: -608.855392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.855392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.965829 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.001 local terms energy: -169.304889 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.398 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -600.799657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.799657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.097616 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.002 local terms energy: -164.208168 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -602.119883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.119883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314997 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.259543 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.015 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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -583.015961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312922 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.005 local terms energy: -156.926939 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -582.499984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653183 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.001 local terms energy: -158.008307 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -536.702033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.702033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.337874 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -146.054 Base-Backbone interact. energy: -1.979 local terms energy: -146.214677 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.636 (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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -501.367052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.367052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.458533 (E_RNA) where: Base-Base interactions energy: -365.455 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.132 local terms energy: -136.870858 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -506.029465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.029465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.289332 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.456 local terms energy: -128.582307 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -42.484 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -484.258781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039420 (E_RNA) where: Base-Base interactions energy: -361.546 where: short stacking energy: -132.131 Base-Backbone interact. energy: -0.479 local terms energy: -128.014436 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -442.817263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.817263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.232676 (E_RNA) where: Base-Base interactions energy: -326.521 where: short stacking energy: -128.383 Base-Backbone interact. energy: 1.180 local terms energy: -125.891872 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -603.526391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724463 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.000 local terms energy: -164.458150 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.818 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -593.408384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.408384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737979 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -162.317662 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -590.612297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.776949 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.000 local terms energy: -155.398132 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.773 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -591.509606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857381 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.013 local terms energy: -155.055611 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.038 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -563.140973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607037 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.001 local terms energy: -150.279748 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.226 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -526.934042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129268 (E_RNA) where: Base-Base interactions energy: -380.987 where: short stacking energy: -140.012 Base-Backbone interact. energy: 1.728 local terms energy: -148.869738 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 1.195 (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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -509.962662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.962662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660953 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -136.939 Base-Backbone interact. energy: 3.239 local terms energy: -137.573878 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -499.579854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.285267 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -140.385 Base-Backbone interact. energy: 0.510 local terms energy: -131.709264 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -471.167408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.167408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.698329 (E_RNA) where: Base-Base interactions energy: -353.199 where: short stacking energy: -126.863 Base-Backbone interact. energy: 3.022 local terms energy: -123.520808 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -455.200098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.200098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.484529 (E_RNA) where: Base-Base interactions energy: -345.923 where: short stacking energy: -134.077 Base-Backbone interact. energy: 2.620 local terms energy: -115.181405 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 3.284 (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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -601.777960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007607 (E_RNA) where: Base-Base interactions energy: -436.410 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.051 local terms energy: -165.547021 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.033 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -591.907214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.134511 (E_RNA) where: Base-Base interactions energy: -435.540 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.046 local terms energy: -156.548015 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.034 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: 89 Temperature: 1.000000 Total energy: -596.312518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.312518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462729 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.289 local terms energy: -155.653999 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -589.962416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.962416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164482 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.007 local terms energy: -162.639367 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -570.102693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.426235 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.015 local terms energy: -154.363260 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.618 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -505.960138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.960138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.746194 (E_RNA) where: Base-Base interactions energy: -378.986 where: short stacking energy: -139.552 Base-Backbone interact. energy: 0.713 local terms energy: -130.473433 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -524.668602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.205251 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.370 local terms energy: -140.095110 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -483.243963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.243963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.612016 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -137.136 Base-Backbone interact. energy: -0.369 local terms energy: -115.647650 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -463.642950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.642950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.880491 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -124.401 Base-Backbone interact. energy: -0.548 local terms energy: -119.539713 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -463.339161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.339161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.186569 (E_RNA) where: Base-Base interactions energy: -346.415 where: short stacking energy: -124.771 Base-Backbone interact. energy: 4.309 local terms energy: -124.080608 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -609.260096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436258 (E_RNA) where: Base-Base interactions energy: -447.369 where: short stacking energy: -170.392 Base-Backbone interact. energy: 0.853 local terms energy: -162.920236 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -49.033 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -598.015601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262093 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.002 local terms energy: -163.706165 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.635 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -593.934825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.150111 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.001 local terms energy: -160.650931 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -51.194 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -583.058216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381943 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.001 local terms energy: -164.350196 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.866 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -571.396139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.396139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734404 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.000 local terms energy: -145.384761 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -520.290053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.290053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.492462 (E_RNA) where: Base-Base interactions energy: -388.117 where: short stacking energy: -138.985 Base-Backbone interact. energy: 0.311 local terms energy: -134.295396 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -491.784076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.784076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.550990 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.300 local terms energy: -136.423827 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -499.794937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.794937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.515717 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.448 local terms energy: -133.021301 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 1.721 (S_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: 90 Temperature: 1.300000 Total energy: -467.976504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.976504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.970976 (E_RNA) where: Base-Base interactions energy: -347.931 where: short stacking energy: -125.334 Base-Backbone interact. energy: -0.015 local terms energy: -123.377699 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -490.834246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.834246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.115956 (E_RNA) where: Base-Base interactions energy: -363.891 where: short stacking energy: -136.071 Base-Backbone interact. energy: 0.606 local terms energy: -129.831215 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 2.282 (S_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: 91 Temperature: 0.900000 Total energy: -605.594173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858445 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.002 local terms energy: -161.528492 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -595.761337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.761337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.881561 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.001 local terms energy: -171.412461 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.620 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: 91 Temperature: 1.000000 Total energy: -591.597233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.597233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626933 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.002 local terms energy: -155.147063 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -578.685626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008214 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.160 local terms energy: -148.702311 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -46.315 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -572.313809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557754 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.000 local terms energy: -162.063009 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.014 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: 91 Temperature: 1.150000 Total energy: -529.056217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.056217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.411110 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -142.956 Base-Backbone interact. energy: 1.611 local terms energy: -136.601920 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -497.142152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.142152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.443784 (E_RNA) where: Base-Base interactions energy: -368.182 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.041 local terms energy: -130.220536 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -500.648105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.022568 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.433 local terms energy: -126.706163 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -453.847665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.847665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.888180 (E_RNA) where: Base-Base interactions energy: -331.389 where: short stacking energy: -124.651 Base-Backbone interact. energy: 0.904 local terms energy: -126.402598 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -482.598823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.598823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.974033 (E_RNA) where: Base-Base interactions energy: -372.936 where: short stacking energy: -139.921 Base-Backbone interact. energy: 2.976 local terms energy: -114.014632 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -604.722145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.722145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.991090 (E_RNA) where: Base-Base interactions energy: -439.061 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.001 local terms energy: -165.928956 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -49.334 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -605.514623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.514623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674279 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.001 local terms energy: -165.737871 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -580.006897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192226 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.002 local terms energy: -160.423321 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.773 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -579.268723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677902 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.014 local terms energy: -150.593618 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -47.856 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: 92 Temperature: 1.100000 Total energy: -579.971916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.082208 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -159.313 Base-Backbone interact. energy: 1.163 local terms energy: -156.354013 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -528.670644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.670644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.562093 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.389 local terms energy: -142.418060 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -495.510819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.510819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.254419 (E_RNA) where: Base-Base interactions energy: -371.267 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.372 local terms energy: -129.615611 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -495.235953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.235953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886044 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.537 local terms energy: -123.968573 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -468.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.027500 (E_RNA) where: Base-Base interactions energy: -350.012 where: short stacking energy: -130.538 Base-Backbone interact. energy: 0.161 local terms energy: -122.175657 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 3.131 (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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -450.264831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.264831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.515206 (E_RNA) where: Base-Base interactions energy: -323.064 where: short stacking energy: -117.310 Base-Backbone interact. energy: 1.872 local terms energy: -132.323238 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.213908 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.002 local terms energy: -163.844016 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -594.704095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042738 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.150 local terms energy: -161.551321 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -590.082282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361439 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.217 local terms energy: -152.941726 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.451 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -591.523700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991773 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.002 local terms energy: -159.751784 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -581.101849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558772 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.243 local terms energy: -164.592283 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -533.350016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.895743 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.145 local terms energy: -130.897370 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -39.183 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: 93 Temperature: 1.200000 Total energy: -504.984447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.984447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.436420 (E_RNA) where: Base-Base interactions energy: -380.757 where: short stacking energy: -136.752 Base-Backbone interact. energy: 2.126 local terms energy: -126.805143 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -481.278204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.513551 (E_RNA) where: Base-Base interactions energy: -348.166 where: short stacking energy: -135.240 Base-Backbone interact. energy: 1.814 local terms energy: -138.162289 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -483.082890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.082890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.027736 (E_RNA) where: Base-Base interactions energy: -356.386 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.526 local terms energy: -127.115400 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -451.895316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.895316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.123426 (E_RNA) where: Base-Base interactions energy: -341.103 where: short stacking energy: -123.844 Base-Backbone interact. energy: 0.063 local terms energy: -113.083556 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -603.119492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318942 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.004 local terms energy: -160.356053 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -599.692365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.692365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775389 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.172604 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.668 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -588.494287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595918 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.125 local terms energy: -155.459074 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -578.301713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.870242 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.011 local terms energy: -153.431744 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -579.714922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890810 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.176 local terms energy: -153.551827 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.678 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -520.445266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.445266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.472030 (E_RNA) where: Base-Base interactions energy: -381.725 where: short stacking energy: -146.856 Base-Backbone interact. energy: 0.016 local terms energy: -139.763314 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -479.007886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.007886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.816024 (E_RNA) where: Base-Base interactions energy: -350.610 where: short stacking energy: -137.668 Base-Backbone interact. energy: 1.734 local terms energy: -136.939769 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -499.676515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.676515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.805163 (E_RNA) where: Base-Base interactions energy: -375.026 where: short stacking energy: -135.206 Base-Backbone interact. energy: 1.319 local terms energy: -129.097999 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -34.399 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: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -474.898343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.262738 (E_RNA) where: Base-Base interactions energy: -349.276 where: short stacking energy: -133.162 Base-Backbone interact. energy: 1.062 local terms energy: -132.049168 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -472.487720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.487720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.043416 (E_RNA) where: Base-Base interactions energy: -353.752 where: short stacking energy: -138.054 Base-Backbone interact. energy: -1.452 local terms energy: -123.839859 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -603.340271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.443049 (E_RNA) where: Base-Base interactions energy: -445.278 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.000 local terms energy: -158.164859 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.172 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -592.256285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964939 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.621358 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -600.074474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389298 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -160.760720 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -575.586696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984870 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.003 local terms energy: -157.150918 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -48.087 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -577.705750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407599 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.006 local terms energy: -161.766931 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -505.492187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.492187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.047615 (E_RNA) where: Base-Base interactions energy: -380.300 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.019 local terms energy: -128.729187 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -513.265391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.487532 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -146.396 Base-Backbone interact. energy: 1.948 local terms energy: -140.187664 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -479.583862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.583862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.533485 (E_RNA) where: Base-Base interactions energy: -355.289 where: short stacking energy: -130.049 Base-Backbone interact. energy: 0.600 local terms energy: -126.844129 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -488.820066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.820066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.441560 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -134.109 Base-Backbone interact. energy: 0.345 local terms energy: -129.885064 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -480.727511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.727511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663245 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -132.082 Base-Backbone interact. energy: 0.358 local terms energy: -133.958991 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -606.228234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409102 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.001 local terms energy: -165.762237 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -592.543416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716646 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.001 local terms energy: -162.261297 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.720 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -591.452460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.600562 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.010 local terms energy: -154.554311 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -587.803571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347888 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.039 local terms energy: -160.487607 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.235 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -523.560603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.560603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.446574 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -146.096 Base-Backbone interact. energy: 3.938 local terms energy: -140.996708 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -566.575181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.575181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131601 (E_RNA) where: Base-Base interactions energy: -421.210 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.002 local terms energy: -145.919309 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -48.277 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -497.154615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.154615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.698653 (E_RNA) where: Base-Base interactions energy: -368.212 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.058 local terms energy: -131.428437 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 2.544 (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: 96 Temperature: 1.250000 Total energy: -486.535173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.535173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.133979 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -132.331 Base-Backbone interact. energy: 0.419 local terms energy: -131.313658 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -488.564717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.564717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.470001 (E_RNA) where: Base-Base interactions energy: -357.053 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.996 local terms energy: -133.421369 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 2.905 (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: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -475.529711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.062690 (E_RNA) where: Base-Base interactions energy: -349.628 where: short stacking energy: -128.808 Base-Backbone interact. energy: -0.401 local terms energy: -130.033439 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 4.533 (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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -601.343572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394574 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.001 local terms energy: -166.730069 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.061 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: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -585.061279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326252 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -164.672 Base-Backbone interact. energy: 0.412 local terms energy: -162.237981 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -592.390931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520967 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.212 local terms energy: -155.214312 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -581.220975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804999 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.042 local terms energy: -153.457908 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -515.183843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.183843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.108057 (E_RNA) where: Base-Base interactions energy: -380.165 where: short stacking energy: -144.956 Base-Backbone interact. energy: 5.026 local terms energy: -140.968964 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -39.978 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -561.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055668 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.005 local terms energy: -141.344078 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.183 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -488.949136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.949136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.836671 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.631 local terms energy: -125.397786 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -42.435 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -507.588967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.588967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.451779 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -141.944 Base-Backbone interact. energy: 1.706 local terms energy: -125.299494 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -469.306272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.306272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.932169 (E_RNA) where: Base-Base interactions energy: -339.700 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.419 local terms energy: -132.812882 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -467.122079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.122079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.459417 (E_RNA) where: Base-Base interactions energy: -354.784 where: short stacking energy: -130.819 Base-Backbone interact. energy: 2.686 local terms energy: -116.361091 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -608.980662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.980662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.109550 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.001 local terms energy: -167.902136 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -51.470 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -594.365713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607976 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -158.700524 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.300 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: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -581.970467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.970467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334666 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.165 local terms energy: -165.867487 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -590.246409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548592 (E_RNA) where: Base-Base interactions energy: -435.749 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.002 local terms energy: -154.798444 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -586.149803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.363699 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.004 local terms energy: -163.286771 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -53.083 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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -521.708442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.708442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.002228 (E_RNA) where: Base-Base interactions energy: -383.344 where: short stacking energy: -147.406 Base-Backbone interact. energy: 3.470 local terms energy: -143.127850 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -511.399610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.399610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.440505 (E_RNA) where: Base-Base interactions energy: -368.955 where: short stacking energy: -139.634 Base-Backbone interact. energy: 0.779 local terms energy: -146.265283 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -498.928249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.928249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.253535 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.601 local terms energy: -141.086491 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -477.358528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.358528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.665369 (E_RNA) where: Base-Base interactions energy: -356.389 where: short stacking energy: -132.350 Base-Backbone interact. energy: 0.152 local terms energy: -129.428349 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 8.307 (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: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -479.958131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.958131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.196724 (E_RNA) where: Base-Base interactions energy: -352.491 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.670 local terms energy: -130.505203 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -610.470354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.470354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589984 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.000 local terms energy: -172.084615 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -591.092535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.092535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643468 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.003 local terms energy: -161.001736 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -591.183657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.183657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436863 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.219801 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -591.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550298 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.000 local terms energy: -158.333351 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.824 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -578.479222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.479222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.852572 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.001 local terms energy: -149.674300 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -509.472712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.472712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118969 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.466 local terms energy: -136.495297 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -498.343060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.343060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.839062 (E_RNA) where: Base-Base interactions energy: -359.823 where: short stacking energy: -131.666 Base-Backbone interact. energy: 0.283 local terms energy: -140.298953 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 1.496 (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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -490.925595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.925595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.806094 (E_RNA) where: Base-Base interactions energy: -363.514 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.118 local terms energy: -130.174469 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 2.880 (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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.086713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.086713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.290567 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -131.505 Base-Backbone interact. energy: -1.371 local terms energy: -119.859930 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -466.233727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.233727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.674419 (E_RNA) where: Base-Base interactions energy: -330.799 where: short stacking energy: -127.254 Base-Backbone interact. energy: -0.205 local terms energy: -137.670733 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.725289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.725289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.056607 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.001 local terms energy: -169.454151 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -51.429 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -595.589979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678348 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.001 local terms energy: -158.756473 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -47.977 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.633071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984578 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.000 local terms energy: -162.621099 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -50.064 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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.710650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971701 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.002 local terms energy: -157.739345 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -52.036 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: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -529.596053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.596053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246806 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -138.232 Base-Backbone interact. energy: -0.111 local terms energy: -156.340357 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 4.651 (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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -573.824544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.147916 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.047 local terms energy: -154.429082 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.523 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -506.395268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.972233 (E_RNA) where: Base-Base interactions energy: -370.745 where: short stacking energy: -141.637 Base-Backbone interact. energy: 0.932 local terms energy: -141.158861 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 4.577 (S_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: 100 Temperature: 1.250000 Total energy: -498.278789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.865731 (E_RNA) where: Base-Base interactions energy: -355.130 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.050 local terms energy: -146.685661 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -491.855963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.855963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.321832 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -129.360 Base-Backbone interact. energy: 1.757 local terms energy: -121.670423 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -461.046211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.707109 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -131.535 Base-Backbone interact. energy: 0.195 local terms energy: -123.149528 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.727769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.825387 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.004 local terms energy: -168.852064 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.368 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -598.156844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241642 (E_RNA) where: Base-Base interactions energy: -430.401 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.001 local terms energy: -167.839907 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -586.493262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631349 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.004 local terms energy: -159.647918 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -587.394187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.577707 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.001 local terms energy: -158.020685 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -51.514 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -538.744362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.744362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.699956 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.310 local terms energy: -146.866120 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -39.608 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -505.423696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.423696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.090569 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.030 local terms energy: -134.161764 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -559.338167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830952 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.304 local terms energy: -144.072148 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -46.331 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -496.662260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.662260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.377668 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -137.591 Base-Backbone interact. energy: 0.545 local terms energy: -125.262047 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.783 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -474.908067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.038038 (E_RNA) where: Base-Base interactions energy: -359.887 where: short stacking energy: -139.322 Base-Backbone interact. energy: 0.417 local terms energy: -119.568348 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 4.130 (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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -457.661984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.661984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.141917 (E_RNA) where: Base-Base interactions energy: -329.899 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.555 local terms energy: -130.688293 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.445781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.589244 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.003 local terms energy: -164.937172 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -595.277354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.382111 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.001 local terms energy: -160.372402 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -584.444392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.594298 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.085 local terms energy: -151.920362 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -579.934001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060633 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.001 local terms energy: -158.336945 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -50.878 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -540.746869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160365 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.250 local terms energy: -146.549517 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -39.246 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -509.900831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.900831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.091313 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.027 local terms energy: -127.506167 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -565.633502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874264 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.007 local terms energy: -146.237773 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -50.252 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -512.211271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.211271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.991019 (E_RNA) where: Base-Base interactions energy: -385.363 where: short stacking energy: -136.744 Base-Backbone interact. energy: 12.348 local terms energy: -139.975559 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.715 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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -480.456727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.456727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407889 (E_RNA) where: Base-Base interactions energy: -357.029 where: short stacking energy: -140.760 Base-Backbone interact. energy: 0.754 local terms energy: -126.133175 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -459.712385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.712385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.794588 (E_RNA) where: Base-Base interactions energy: -340.758 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.016 local terms energy: -123.020638 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -601.357337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.357337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679694 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.127 local terms energy: -165.514068 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -601.853428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097393 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.000 local terms energy: -166.033764 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -50.569 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -588.998342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239411 (E_RNA) where: Base-Base interactions energy: -428.509 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.004 local terms energy: -160.726677 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.342 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -584.246972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.517941 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.157 local terms energy: -151.969045 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -47.488 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: 103 Temperature: 1.100000 Total energy: -537.125927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318296 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -140.267 Base-Backbone interact. energy: -2.177 local terms energy: -155.748147 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -571.431075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.431075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837717 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.002 local terms energy: -156.816246 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.259 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -508.398816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.691249 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -142.758 Base-Backbone interact. energy: 0.490 local terms energy: -139.242663 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -41.018 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -499.188131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.188131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.606768 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.445 local terms energy: -123.158941 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 1.419 (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: 103 Temperature: 1.300000 Total energy: -472.483077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.483077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.761240 (E_RNA) where: Base-Base interactions energy: -350.683 where: short stacking energy: -129.928 Base-Backbone interact. energy: 0.415 local terms energy: -123.492809 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -463.557614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.012455 (E_RNA) where: Base-Base interactions energy: -354.774 where: short stacking energy: -140.329 Base-Backbone interact. energy: 2.390 local terms energy: -113.629378 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -607.407015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.647100 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.002 local terms energy: -165.703701 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -601.911389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097177 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.000 local terms energy: -165.484541 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -51.406 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: 104 Temperature: 1.000000 Total energy: -583.171849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.367676 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.173 local terms energy: -158.734140 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -584.547594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.597678 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.003 local terms energy: -146.903713 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.012 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: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -576.850441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.960824 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.000 local terms energy: -153.839758 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.014 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -524.169053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.169053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.260188 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.214 local terms energy: -143.074679 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -37.552 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -505.018681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.018681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.444222 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.273 local terms energy: -117.786640 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -512.097039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.097039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.151311 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -145.954 Base-Backbone interact. energy: 2.595 local terms energy: -137.294114 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -500.386861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.290864 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -143.487 Base-Backbone interact. energy: 0.035 local terms energy: -136.781232 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -428.348083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.348083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.179203 (E_RNA) where: Base-Base interactions energy: -312.847 where: short stacking energy: -116.866 Base-Backbone interact. energy: 1.129 local terms energy: -119.461347 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -611.905901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.905901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946565 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.001 local terms energy: -163.922375 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.405 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: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -593.165231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297508 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.000 local terms energy: -158.835276 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -589.695689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.818619 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.001 local terms energy: -160.330441 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -579.288842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.288842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597446 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -153.832339 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -575.790168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.790168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246439 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.004 local terms energy: -158.486705 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.982 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -520.066159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.066159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.474754 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -144.342 Base-Backbone interact. energy: 1.884 local terms energy: -133.900226 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -517.510998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.510998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.792992 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -137.857 Base-Backbone interact. energy: 2.658 local terms energy: -139.935305 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.020 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -501.711177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.711177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.593914 (E_RNA) where: Base-Base interactions energy: -365.282 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.132 local terms energy: -137.179911 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -482.191067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.191067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.790031 (E_RNA) where: Base-Base interactions energy: -366.857 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.319 local terms energy: -115.613857 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -39.542 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -451.894974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.894974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.001023 (E_RNA) where: Base-Base interactions energy: -343.399 where: short stacking energy: -129.373 Base-Backbone interact. energy: 0.863 local terms energy: -115.464948 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 6.106 (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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -599.549229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980732 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.201 local terms energy: -165.623484 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.059 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -609.614800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.614800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.634906 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.004 local terms energy: -160.789315 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.679 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: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -595.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719647 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -154.785967 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -592.814301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066746 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.815758 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -579.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030999 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.001 local terms energy: -150.850264 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.839 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: 106 Temperature: 1.150000 Total energy: -529.812572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.812572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.647862 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -145.083 Base-Backbone interact. energy: 0.654 local terms energy: -140.312577 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -518.811321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.084683 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.438 local terms energy: -146.034990 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -497.461031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.461031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.222228 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -143.363 Base-Backbone interact. energy: 2.225 local terms energy: -129.494587 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -469.415360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.415360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726098 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.179 local terms energy: -106.368392 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -465.002279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.002279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533016 (E_RNA) where: Base-Base interactions energy: -343.417 where: short stacking energy: -121.281 Base-Backbone interact. energy: -0.233 local terms energy: -123.882930 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -598.323959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.323959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671548 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.279593 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -605.763157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.140981 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.000 local terms energy: -168.502746 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -50.631 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -590.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516854 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.000 local terms energy: -171.957108 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -582.099056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.099056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.401910 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.003 local terms energy: -166.765910 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.823 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -574.955643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025745 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.038 local terms energy: -146.455396 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -49.249 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -510.075537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.075537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.631151 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.889 local terms energy: -129.504151 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -38.460 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -516.907259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.907259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.230120 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -144.772 Base-Backbone interact. energy: -1.004 local terms energy: -125.548656 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -37.924 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -497.047081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.047081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.334678 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -138.909 Base-Backbone interact. energy: 3.866 local terms energy: -128.846640 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -476.083017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.010947 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -129.606 Base-Backbone interact. energy: 3.842 local terms energy: -131.470596 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.062 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: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -462.245159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.245159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.911792 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -125.130 Base-Backbone interact. energy: 1.799 local terms energy: -118.633042 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.441654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.441654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.515062 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.003 local terms energy: -167.996402 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -50.490 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -594.194768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465074 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.041 local terms energy: -160.997360 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -587.801908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319583 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.014 local terms energy: -160.163735 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.164 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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -587.389177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.914595 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -150.652476 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -571.391362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.391362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728143 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.001 local terms energy: -151.172369 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -530.252873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.772153 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.550 local terms energy: -146.647748 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -505.737552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.659320 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -138.884 Base-Backbone interact. energy: 3.008 local terms energy: -133.480574 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -39.773 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -504.124870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.124870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.996066 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -124.589 Base-Backbone interact. energy: -0.154 local terms energy: -136.582701 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -487.864637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.864637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.597091 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.916 local terms energy: -125.540861 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -36.788 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -452.068005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.068005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.325535 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -128.262 Base-Backbone interact. energy: 5.915 local terms energy: -115.766507 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -606.990879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.990879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.170680 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.007 local terms energy: -166.912366 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -597.836021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188162 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.124 local terms energy: -169.335921 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.394 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -595.921378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.092636 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.124 local terms energy: -159.938910 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -587.447579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.447579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780839 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.041 local terms energy: -158.100349 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.238 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -576.992281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266908 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.005 local terms energy: -149.231357 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -517.685573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.685573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.172197 (E_RNA) where: Base-Base interactions energy: -371.649 where: short stacking energy: -136.666 Base-Backbone interact. energy: 4.864 local terms energy: -152.387209 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -510.206617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.935396 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -132.926 Base-Backbone interact. energy: 7.233 local terms energy: -132.631526 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -488.486348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.486348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.495204 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -128.320 Base-Backbone interact. energy: 0.419 local terms energy: -128.285027 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -472.790998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.790998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.641905 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.184 local terms energy: -109.021795 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 4.851 (S_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: 109 Temperature: 1.350000 Total energy: -461.195370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.195370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.147947 (E_RNA) where: Base-Base interactions energy: -328.529 where: short stacking energy: -123.720 Base-Backbone interact. energy: 0.279 local terms energy: -138.898222 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -592.469896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670308 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.004 local terms energy: -163.677578 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.689 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -606.005138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.005138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124957 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.123 local terms energy: -169.407552 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -52.295 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: 110 Temperature: 1.000000 Total energy: -588.737963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789959 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.000 local terms energy: -156.815601 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -584.263812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406594 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.043 local terms energy: -160.222099 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -584.517382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.517382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774914 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.006 local terms energy: -154.569570 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.263 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -511.560734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.246293 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.684 local terms energy: -136.847526 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -518.136293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.136293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106971 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -147.058 Base-Backbone interact. energy: 2.111 local terms energy: -138.305680 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -41.638 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -507.234618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.234618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.226940 (E_RNA) where: Base-Base interactions energy: -379.743 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.528 local terms energy: -129.955783 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 2.992 (S_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: 110 Temperature: 1.300000 Total energy: -470.498714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.498714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640116 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -131.869 Base-Backbone interact. energy: 2.636 local terms energy: -118.869177 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 2.141 (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: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -479.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.559973 (E_RNA) where: Base-Base interactions energy: -366.485 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.126 local terms energy: -116.948783 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. 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: -595.624770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093125 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.005 local terms energy: -161.775628 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -46.104 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: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -602.019744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201507 (E_RNA) where: Base-Base interactions energy: -438.784 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.000 local terms energy: -163.417346 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -588.914020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261468 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.041 local terms energy: -168.627820 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -598.594371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052056 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.001 local terms energy: -166.429899 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.182 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -580.178647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520915 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.041 local terms energy: -159.555100 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -51.246 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -536.232920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.232920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.642017 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -149.014 Base-Backbone interact. energy: 0.462 local terms energy: -140.795318 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -504.104704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.104704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.761204 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.401 local terms energy: -128.528545 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -490.351268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.351268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.028564 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -132.149 Base-Backbone interact. energy: 0.973 local terms energy: -129.026983 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 1.677 (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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -467.581619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.581619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.054340 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.149 local terms energy: -120.738734 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -484.211972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.211972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.993409 (E_RNA) where: Base-Base interactions energy: -355.955 where: short stacking energy: -133.352 Base-Backbone interact. energy: 1.332 local terms energy: -130.370059 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -591.889571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247564 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -167.993 Base-Backbone interact. energy: 0.164 local terms energy: -162.796146 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -588.672274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777490 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.067 local terms energy: -159.618068 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.059 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: 112 Temperature: 1.000000 Total energy: -589.445961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.684253 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.007 local terms energy: -162.916898 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -590.157931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585562 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.161513 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.664 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -582.545133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084914 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.211 local terms energy: -160.808993 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -530.612318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886776 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -147.884 Base-Backbone interact. energy: 2.822 local terms energy: -137.048782 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -501.907789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.335137 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.071 local terms energy: -119.176404 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -493.975707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.975707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.584131 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.598 local terms energy: -128.837843 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 3.608 (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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -480.828188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.828188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.284277 (E_RNA) where: Base-Base interactions energy: -348.038 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.092 local terms energy: -134.154473 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -40.965 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: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -440.358806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.358806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.704104 (E_RNA) where: Base-Base interactions energy: -314.845 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.122 local terms energy: -131.737570 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 6.345 (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: 113 Temperature: 0.900000 Total energy: -602.505031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883848 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.518 local terms energy: -164.475800 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -589.303999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461284 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.015 local terms energy: -151.006713 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.698 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: 113 Temperature: 1.000000 Total energy: -587.811368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.811368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041305 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.001 local terms energy: -152.701137 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -581.991293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221912 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.157 local terms energy: -157.556860 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -576.641720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.641720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766082 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -144.813768 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.492 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -533.387597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.387597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.330346 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.074 local terms energy: -130.676011 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -37.677 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -531.236099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.236099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482220 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -141.546 Base-Backbone interact. energy: 5.402 local terms energy: -143.786549 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -497.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411533 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -132.105 Base-Backbone interact. energy: 0.664 local terms energy: -134.395768 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -493.700289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.700289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.774369 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -138.653 Base-Backbone interact. energy: 0.290 local terms energy: -119.648304 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 3.074 (S_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: 113 Temperature: 1.350000 Total energy: -460.418519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.418519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736644 (E_RNA) where: Base-Base interactions energy: -343.785 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.700 local terms energy: -118.252504 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 2.318 (S_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: 114 Temperature: 0.900000 Total energy: -600.330352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.599798 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.001 local terms energy: -163.377540 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -590.382181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717233 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.006 local terms energy: -160.063369 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.195 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: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -578.623747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839092 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.002 local terms energy: -155.539035 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.267 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -580.726880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847433 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.004 local terms energy: -162.140814 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -580.797301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508362 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.022 local terms energy: -160.183199 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.853 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -519.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.216109 (E_RNA) where: Base-Base interactions energy: -382.251 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.235 local terms energy: -137.729924 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -518.531956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.531956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239867 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -150.462 Base-Backbone interact. energy: 1.438 local terms energy: -132.261545 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -40.884 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -519.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.741987 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.376 local terms energy: -141.693937 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -40.134 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -493.059244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.059244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.415015 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -141.436 Base-Backbone interact. energy: 0.446 local terms energy: -117.525743 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -460.072356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.072356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.964737 (E_RNA) where: Base-Base interactions energy: -336.381 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.141 local terms energy: -129.442286 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -604.513073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.513073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929373 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.001 local terms energy: -161.346355 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -593.874035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934382 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -162.643 Base-Backbone interact. energy: 1.625 local terms energy: -160.132154 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -51.213 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -588.457420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.818836 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.003 local terms energy: -151.454663 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -584.856713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986591 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -156.415822 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -573.436764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.436764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084517 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.000 local terms energy: -157.998621 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -523.568323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.568323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135674 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.073 local terms energy: -140.909243 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.567 (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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -508.683443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.683443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284819 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -144.689 Base-Backbone interact. energy: 0.640 local terms energy: -127.218964 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -41.288 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -514.209232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.209232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.612271 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -139.838 Base-Backbone interact. energy: -0.531 local terms energy: -131.776851 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -38.814 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -489.938908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.938908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.631736 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -137.784 Base-Backbone interact. energy: 3.687 local terms energy: -133.899230 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -456.350451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727460 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -114.975 Base-Backbone interact. energy: 0.617 local terms energy: -125.398917 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -592.845534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.073292 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.003 local terms energy: -156.527849 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.690085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881681 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.042 local terms energy: -157.500873 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -52.079 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -587.231321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575022 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.001 local terms energy: -165.050189 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -583.329838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402524 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.001 local terms energy: -164.495537 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.686 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -577.452331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871705 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.159 local terms energy: -153.848691 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -50.765 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -509.615970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.922312 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.208 local terms energy: -139.070789 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -521.660405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.660405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993080 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.843 local terms energy: -136.595163 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -39.496 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -514.071469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820964 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.407 local terms energy: -130.440910 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -38.602 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -500.695476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.505812 (E_RNA) where: Base-Base interactions energy: -367.150 where: short stacking energy: -137.278 Base-Backbone interact. energy: 0.531 local terms energy: -134.886191 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -433.316297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.316297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.707659 (E_RNA) where: Base-Base interactions energy: -314.133 where: short stacking energy: -115.399 Base-Backbone interact. energy: 3.374 local terms energy: -125.948747 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -30.945 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -597.353029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.658775 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.003 local terms energy: -159.211915 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.763954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.054433 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.239 local terms energy: -165.064836 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -48.992 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -594.572067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.858101 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.003 local terms energy: -163.629428 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -578.123321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506488 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.159 local terms energy: -159.392652 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.878 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -580.596149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.992674 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.124 local terms energy: -148.275403 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.013 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -531.936605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.936605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.957126 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -145.570 Base-Backbone interact. energy: 1.114 local terms energy: -142.856154 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -40.428 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -536.451293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.451293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710886 (E_RNA) where: Base-Base interactions energy: -395.372 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.472 local terms energy: -140.867382 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -42.634 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -497.615990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.615990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.426110 (E_RNA) where: Base-Base interactions energy: -362.072 where: short stacking energy: -132.750 Base-Backbone interact. energy: 0.235 local terms energy: -139.588421 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -37.552 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -488.916943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.949714 (E_RNA) where: Base-Base interactions energy: -363.208 where: short stacking energy: -132.178 Base-Backbone interact. energy: 1.141 local terms energy: -127.882183 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.033 (S_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: 117 Temperature: 1.350000 Total energy: -447.147824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.147824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.783263 (E_RNA) where: Base-Base interactions energy: -344.836 where: short stacking energy: -128.391 Base-Backbone interact. energy: -1.219 local terms energy: -108.728360 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -604.327812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490282 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.002 local terms energy: -171.023381 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -600.443604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586633 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.001 local terms energy: -166.384639 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -589.998207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322970 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.001 local terms energy: -161.324020 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -50.676 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: 118 Temperature: 1.050000 Total energy: -584.685732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.685732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034355 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.001 local terms energy: -153.427017 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.613 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -529.668105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.065060 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -149.248 Base-Backbone interact. energy: 2.868 local terms energy: -140.225136 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -41.605 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -581.671672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832797 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.001 local terms energy: -157.551187 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -555.529849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979652 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.000 local terms energy: -149.671558 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -501.145737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.852919 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -137.715 Base-Backbone interact. energy: 0.447 local terms energy: -123.019473 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -38.337 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -514.551355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.551355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092384 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -138.465 Base-Backbone interact. energy: -0.786 local terms energy: -138.185105 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -462.495375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.666977 (E_RNA) where: Base-Base interactions energy: -346.336 where: short stacking energy: -120.623 Base-Backbone interact. energy: 4.965 local terms energy: -122.296657 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.931376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.212137 (E_RNA) where: Base-Base interactions energy: -439.682 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.001 local terms energy: -168.529091 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -52.325 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -600.838933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.949539 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.002 local terms energy: -165.937032 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.630 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -601.877588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.071199 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.173 local terms energy: -166.386494 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -50.448 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -545.481274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.481274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560249 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -149.343 Base-Backbone interact. energy: 1.452 local terms energy: -143.916111 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -588.488980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.488980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767589 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.213 local terms energy: -160.654001 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.562 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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -574.617894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272340 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.042 local terms energy: -154.744604 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.375 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -536.766287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.766287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.256638 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.005 local terms energy: -137.864870 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -508.003061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.003061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595587 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.725 local terms energy: -131.065445 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -501.547272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.547272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.379728 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -142.003 Base-Backbone interact. energy: 5.169 local terms energy: -131.630025 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -461.378650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.378650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.251343 (E_RNA) where: Base-Base interactions energy: -342.758 where: short stacking energy: -125.852 Base-Backbone interact. energy: 1.113 local terms energy: -121.606493 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -598.308874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611793 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.014 local terms energy: -160.076377 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.918 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -595.314378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405694 (E_RNA) where: Base-Base interactions energy: -442.394 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.001 local terms energy: -153.010928 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.172 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -546.020009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.407815 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -143.535 Base-Backbone interact. energy: 0.035 local terms energy: -154.160799 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -591.188388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250318 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.001 local terms energy: -158.987199 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -576.682034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223401 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.022 local terms energy: -154.605860 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -576.541893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.541893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.936980 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.005 local terms energy: -160.882343 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -535.437967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042589 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -142.867 Base-Backbone interact. energy: 0.021 local terms energy: -137.267670 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -47.088 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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -508.082546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.082546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.016801 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.688 local terms energy: -131.288230 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.457 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -467.442249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.442249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.066023 (E_RNA) where: Base-Base interactions energy: -346.751 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.855 local terms energy: -122.459656 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -471.851103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.851103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.488771 (E_RNA) where: Base-Base interactions energy: -343.190 where: short stacking energy: -122.533 Base-Backbone interact. energy: 1.972 local terms energy: -135.271289 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -602.097347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305779 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.122 local terms energy: -160.512304 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -602.468122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495774 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.176 local terms energy: -159.762940 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -539.449291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.449291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126340 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -149.661 Base-Backbone interact. energy: 3.130 local terms energy: -149.493595 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -584.234493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.234493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566960 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.212 local terms energy: -157.395944 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -582.274263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.590507 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.041 local terms energy: -158.857031 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -50.425 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: 121 Temperature: 1.150000 Total energy: -564.719605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911330 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.015 local terms energy: -142.943882 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -566.527799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990354 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.004 local terms energy: -146.923875 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -496.705833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.705833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.713655 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -129.516 Base-Backbone interact. energy: 1.021 local terms energy: -140.111345 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -481.986293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.986293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.688119 (E_RNA) where: Base-Base interactions energy: -354.368 where: short stacking energy: -120.913 Base-Backbone interact. energy: 1.295 local terms energy: -132.615475 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -478.419681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.419681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688904 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -121.408 Base-Backbone interact. energy: -1.096 local terms energy: -129.247698 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -603.900129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.334892 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.041 local terms energy: -160.831701 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -48.343 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -607.502491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.502491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557527 (E_RNA) where: Base-Base interactions energy: -443.785 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.001 local terms energy: -163.771791 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.156 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: 122 Temperature: 1.000000 Total energy: -585.275680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788619 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -165.405326 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -539.667621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.312922 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.293 local terms energy: -150.151972 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -40.817 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -575.692664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.692664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963440 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.003 local terms energy: -158.879850 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -574.775398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884811 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.001 local terms energy: -148.441235 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -572.059905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.059905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366686 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.000 local terms energy: -159.882747 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -502.320812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.385040 (E_RNA) where: Base-Base interactions energy: -362.459 where: short stacking energy: -139.930 Base-Backbone interact. energy: 0.972 local terms energy: -145.897897 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -40.516 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -503.610260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.610260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.590574 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.283 local terms energy: -130.639985 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -481.469226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.469226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.502402 (E_RNA) where: Base-Base interactions energy: -368.585 where: short stacking energy: -141.307 Base-Backbone interact. energy: 1.448 local terms energy: -117.365699 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -9.412 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -600.758723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079603 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.280 local terms energy: -169.162401 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.070 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: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -589.432073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727608 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.576 local terms energy: -156.697651 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.980 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: 123 Temperature: 1.000000 Total energy: -589.895270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289034 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.173 local terms energy: -159.536750 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.460 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -587.048227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.048227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273757 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.001 local terms energy: -149.573761 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -540.942762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.942762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.388515 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -143.084 Base-Backbone interact. energy: 0.941 local terms energy: -142.922136 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -571.634433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460683 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.083 local terms energy: -147.413015 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -550.212161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.212161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684732 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.002 local terms energy: -152.471405 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -507.008807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.008807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.457900 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -139.892 Base-Backbone interact. energy: -1.122 local terms energy: -136.168965 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -486.744188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.744188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.472390 (E_RNA) where: Base-Base interactions energy: -358.671 where: short stacking energy: -127.280 Base-Backbone interact. energy: 2.910 local terms energy: -135.711782 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -489.180260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.180260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.589646 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -139.584 Base-Backbone interact. energy: 1.954 local terms energy: -125.524327 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -598.416625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518872 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.006 local terms energy: -158.976336 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -594.458154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069839 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.000 local terms energy: -167.858835 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -586.908652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727698 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.051 local terms energy: -171.913662 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.594 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -579.609710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827658 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.000 local terms energy: -159.467351 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -557.861992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.191431 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.043 local terms energy: -139.407315 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -538.026529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.026529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202333 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -145.615 Base-Backbone interact. energy: 0.756 local terms energy: -141.530255 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -39.276 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: 124 Temperature: 1.200000 Total energy: -570.243481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.243481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.476991 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.486 local terms energy: -154.343392 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.855 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -500.335377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.335377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.099973 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.171 local terms energy: -144.313289 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -484.460740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.460740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392935 (E_RNA) where: Base-Base interactions energy: -363.125 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.041 local terms energy: -123.226441 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.932 (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: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -480.280607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454523 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -128.635 Base-Backbone interact. energy: 2.516 local terms energy: -125.276861 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.988244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.988244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256915 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.001 local terms energy: -167.201909 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -49.957 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: 125 Temperature: 0.950000 Total energy: -600.548817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631840 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.000 local terms energy: -158.682311 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.941096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318552 (E_RNA) where: Base-Base interactions energy: -430.632 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.125 local terms energy: -163.561759 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.528 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: 125 Temperature: 1.050000 Total energy: -573.850055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.989747 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.013 local terms energy: -143.215068 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.088 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -564.332012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571744 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.001 local terms energy: -148.830973 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -47.402 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -577.839114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979882 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.001 local terms energy: -151.369790 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -528.600413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332667 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.284 local terms energy: -144.205723 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -495.127402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.127402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.901560 (E_RNA) where: Base-Base interactions energy: -359.894 where: short stacking energy: -123.797 Base-Backbone interact. energy: 0.678 local terms energy: -136.685650 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -491.971650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.046271 (E_RNA) where: Base-Base interactions energy: -368.051 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.676 local terms energy: -125.319624 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -470.769475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.769475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285701 (E_RNA) where: Base-Base interactions energy: -352.595 where: short stacking energy: -135.011 Base-Backbone interact. energy: 1.798 local terms energy: -122.489079 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -597.449494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650297 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.001 local terms energy: -159.356084 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.442 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -606.222055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.222055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435080 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.280 local terms energy: -169.980064 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -591.547877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891601 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.000 local terms energy: -161.798842 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -592.998034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.998034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.553257 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.157 local terms energy: -164.240601 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -581.571144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716656 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.009 local terms energy: -144.781687 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -566.330202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845454 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.001 local terms energy: -154.102577 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.654 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: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -502.592436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.592436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.685577 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -142.871 Base-Backbone interact. energy: 1.729 local terms energy: -133.589388 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -494.171227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.171227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.823413 (E_RNA) where: Base-Base interactions energy: -367.322 where: short stacking energy: -132.944 Base-Backbone interact. energy: 2.668 local terms energy: -133.169266 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -474.319791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.319791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.584382 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.664 local terms energy: -126.042179 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -37.446 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -480.689903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.689903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877288 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -135.125 Base-Backbone interact. energy: -2.065 local terms energy: -109.245143 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.187 (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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.803807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.803807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.006357 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.000 local terms energy: -169.488011 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.136892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254667 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.002 local terms energy: -166.159018 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -594.456170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714853 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.049 local terms energy: -161.302105 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -588.958900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.104570 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.001 local terms energy: -160.249190 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.868 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -576.007221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348831 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.161 local terms energy: -143.717803 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -50.528 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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -566.633762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809691 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.454 local terms energy: -141.646660 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -45.265 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -518.443447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.443447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.725221 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -144.350 Base-Backbone interact. energy: -1.202 local terms energy: -133.526397 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -497.870269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.104206 (E_RNA) where: Base-Base interactions energy: -369.598 where: short stacking energy: -135.422 Base-Backbone interact. energy: 0.247 local terms energy: -130.752670 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -486.612552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.612552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.023794 (E_RNA) where: Base-Base interactions energy: -347.653 where: short stacking energy: -128.732 Base-Backbone interact. energy: -1.080 local terms energy: -140.291229 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -480.790061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.790061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.565071 (E_RNA) where: Base-Base interactions energy: -355.392 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.241 local terms energy: -126.232343 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -607.648181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.648181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.841688 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.001 local terms energy: -162.572718 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.921 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -599.276322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.276322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.483185 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.003 local terms energy: -166.966886 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -52.482 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -596.317590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.416529 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.041 local terms energy: -160.395063 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.427 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -591.047357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050823 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.002 local terms energy: -154.418674 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -578.997923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417743 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.001 local terms energy: -157.582036 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -584.513771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.513771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.002970 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.011 local terms energy: -159.506592 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -515.692545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.692545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.793798 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.054 local terms energy: -127.905519 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -493.256335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.256335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.742931 (E_RNA) where: Base-Base interactions energy: -361.149 where: short stacking energy: -135.276 Base-Backbone interact. energy: 0.005 local terms energy: -134.598865 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -498.993591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.993591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.788860 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.569 local terms energy: -122.896691 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -472.993990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.993990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.124508 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -120.999 Base-Backbone interact. energy: -0.107 local terms energy: -118.948864 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -609.420319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639800 (E_RNA) where: Base-Base interactions energy: -443.029 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.000 local terms energy: -166.610279 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.525090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702031 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.123 local terms energy: -157.459184 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -53.095 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -601.476265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544220 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.001 local terms energy: -167.462724 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -586.448382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519052 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.001 local terms energy: -154.454237 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.670 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -580.743478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908251 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -160.698 Base-Backbone interact. energy: 1.621 local terms energy: -157.177882 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.851 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -575.780557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218128 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.042 local terms energy: -143.692248 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -510.649215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.649215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027874 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.278 local terms energy: -128.775553 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -500.685731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.685731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.862985 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -137.884 Base-Backbone interact. energy: 2.943 local terms energy: -127.832658 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -485.386085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.386085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.582760 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -138.327 Base-Backbone interact. energy: 6.822 local terms energy: -137.926352 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -474.568493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.568493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.400336 (E_RNA) where: Base-Base interactions energy: -356.058 where: short stacking energy: -130.508 Base-Backbone interact. energy: -1.322 local terms energy: -119.020433 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -596.240546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.647187 (E_RNA) where: Base-Base interactions energy: -444.830 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.002 local terms energy: -152.236501 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -598.800276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.800276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081773 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.293 local terms energy: -162.764227 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -591.298695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609732 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.283 local terms energy: -160.023695 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -580.844372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212083 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.002 local terms energy: -158.617666 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -50.673 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -575.855691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111384 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.007 local terms energy: -159.662995 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -572.119026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.119026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454476 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.169 local terms energy: -161.391481 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.031 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -510.227357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.227357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.918312 (E_RNA) where: Base-Base interactions energy: -380.928 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.266 local terms energy: -129.723718 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -35.269 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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -494.099315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.099315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.340000 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.217 local terms energy: -132.707153 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -494.950149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.950149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.729172 (E_RNA) where: Base-Base interactions energy: -355.778 where: short stacking energy: -129.541 Base-Backbone interact. energy: 0.518 local terms energy: -140.469126 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -37.440 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -464.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.808224 (E_RNA) where: Base-Base interactions energy: -345.565 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.003 local terms energy: -122.239956 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -602.870952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.037263 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.122 local terms energy: -168.999657 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -598.416541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.753873 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.002 local terms energy: -164.944045 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -600.712052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064320 (E_RNA) where: Base-Base interactions energy: -443.872 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.157 local terms energy: -157.035468 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.482 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.034006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316340 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.002 local terms energy: -154.485618 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -574.846041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160340 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.003 local terms energy: -149.125713 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -51.368 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -576.108305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288077 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.004 local terms energy: -157.491510 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.141 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -501.152727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.152727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.226442 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.792 local terms energy: -138.497636 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -39.990 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -502.453325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607166 (E_RNA) where: Base-Base interactions energy: -374.733 where: short stacking energy: -136.002 Base-Backbone interact. energy: 0.008 local terms energy: -128.881883 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -488.310679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.310679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667305 (E_RNA) where: Base-Base interactions energy: -373.264 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.719 local terms energy: -114.683872 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -35.927 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -466.162221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.162221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.691446 (E_RNA) where: Base-Base interactions energy: -339.935 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.013 local terms energy: -129.743149 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -609.456833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.456833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.659995 (E_RNA) where: Base-Base interactions energy: -446.500 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.000 local terms energy: -163.159724 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.346 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -610.204389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.204389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.278300 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.000 local terms energy: -174.082335 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -596.734426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864217 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.000 local terms energy: -162.328424 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -598.199675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.469816 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.754 local terms energy: -159.527306 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -576.991150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.610967 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.003 local terms energy: -153.503962 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -560.574313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.574313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713884 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.002 local terms energy: -140.774911 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -509.488760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.488760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.284327 (E_RNA) where: Base-Base interactions energy: -366.523 where: short stacking energy: -139.366 Base-Backbone interact. energy: 0.002 local terms energy: -144.763625 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 1.796 (S_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: 132 Temperature: 1.250000 Total energy: -494.610823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.334833 (E_RNA) where: Base-Base interactions energy: -363.009 where: short stacking energy: -131.707 Base-Backbone interact. energy: 4.008 local terms energy: -136.333987 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -36.172 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -496.821900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.821900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.374878 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -138.511 Base-Backbone interact. energy: 1.153 local terms energy: -118.925685 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -467.007287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.007287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.252951 (E_RNA) where: Base-Base interactions energy: -351.166 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.011 local terms energy: -119.076385 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -604.965189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.965189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257905 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.001 local terms energy: -166.307155 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -52.275 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -602.559308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.559308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690469 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.239 local terms energy: -162.437613 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.323 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -587.912761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033612 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.043 local terms energy: -157.040954 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -596.385293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422175 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.367 local terms energy: -159.907553 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -581.678999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916564 (E_RNA) where: Base-Base interactions energy: -420.649 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.453 local terms energy: -160.814183 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -582.092190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465193 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.289 local terms energy: -165.477068 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -500.220025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.014488 (E_RNA) where: Base-Base interactions energy: -374.972 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.999 local terms energy: -129.043650 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 4.794 (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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -505.319026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.319026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.167579 (E_RNA) where: Base-Base interactions energy: -372.660 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.810 local terms energy: -135.153555 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -492.594331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.240157 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.824 local terms energy: -127.992599 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 5.646 (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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -485.639025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.639025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.850174 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.005 local terms energy: -126.218233 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -609.384601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.513579 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.000 local terms energy: -173.127432 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -605.359269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.982488 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.280 local terms energy: -166.242445 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -51.516 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -591.838991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.838991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422808 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.482782 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.065 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: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -580.606712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.606712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905222 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.122 local terms energy: -152.908493 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -577.986783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320963 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.042 local terms energy: -153.338125 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.657 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -587.733818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.733818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876546 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.042 local terms energy: -157.817837 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -523.589436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.589436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140591 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -148.062 Base-Backbone interact. energy: 6.213 local terms energy: -132.112729 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -39.080 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -488.373413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.977000 (E_RNA) where: Base-Base interactions energy: -358.459 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.661 local terms energy: -130.857570 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.227515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.227515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835265 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -133.364 Base-Backbone interact. energy: 5.216 local terms energy: -138.050601 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -445.152470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.152470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.624763 (E_RNA) where: Base-Base interactions energy: -334.076 where: short stacking energy: -114.338 Base-Backbone interact. energy: -0.553 local terms energy: -111.995630 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.192880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.192880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677558 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.001 local terms energy: -169.983639 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.369 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.872687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481212 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.004 local terms energy: -162.331124 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -599.974072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320775 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.015 local terms energy: -168.512152 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.836201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.836201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079745 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.001 local terms energy: -159.105302 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -574.975003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523287 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.018 local terms energy: -153.635441 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -579.113094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158431 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.010 local terms energy: -167.618311 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.364 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -531.492523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.492523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358081 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -149.634 Base-Backbone interact. energy: 2.029 local terms energy: -140.811625 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -493.337225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.710719 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.760 local terms energy: -122.557505 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 3.373 (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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -481.810852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.660164 (E_RNA) where: Base-Base interactions energy: -351.557 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.243 local terms energy: -131.860111 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 1.849 (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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -465.365128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.365128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.788898 (E_RNA) where: Base-Base interactions energy: -350.973 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.044 local terms energy: -118.771832 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -604.257759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.257759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520881 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.213 local terms energy: -166.042565 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -598.755860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148679 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.160 local terms energy: -158.110848 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -50.039 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -582.356506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702146 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.002 local terms energy: -161.030294 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -582.735638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.735638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068571 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.006 local terms energy: -159.941929 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.188 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -573.015279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184010 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.004 local terms energy: -151.323830 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -568.580698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.580698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741946 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.017 local terms energy: -152.778262 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -500.761209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.761209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588752 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -138.641 Base-Backbone interact. energy: -1.439 local terms energy: -134.015359 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -496.073452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.073452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.888585 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.713 local terms energy: -130.474724 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -496.776195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.776195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.824985 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -145.337 Base-Backbone interact. energy: 1.245 local terms energy: -129.853861 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 4.049 (S_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: 136 Temperature: 1.350000 Total energy: -503.345823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.345823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.012742 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.012 local terms energy: -128.950847 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -604.025112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.025112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213307 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.000 local terms energy: -171.227715 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -51.134 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -586.639132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070785 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.000 local terms energy: -160.795006 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -588.312021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.505425 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.003 local terms energy: -152.752334 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.492 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -580.156786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239159 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.000 local terms energy: -154.561764 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -49.817 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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -573.178574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.178574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348361 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -159.068 Base-Backbone interact. energy: 0.536 local terms energy: -154.009134 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -47.919 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: 137 Temperature: 1.150000 Total energy: -587.099967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701657 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.001 local terms energy: -165.421040 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -493.946166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.946166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495293 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -131.068 Base-Backbone interact. energy: 0.193 local terms energy: -134.576278 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -501.884605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.559595 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.192 local terms energy: -131.750423 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -480.393632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.393632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.985207 (E_RNA) where: Base-Base interactions energy: -361.146 where: short stacking energy: -141.264 Base-Backbone interact. energy: 3.794 local terms energy: -124.633590 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -37.105 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -548.881982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.153098 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.001 local terms energy: -136.825312 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -47.090 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: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -599.935226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.022879 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.000 local terms energy: -169.237060 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -593.620881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686233 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -154.205677 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.907 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -590.521591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660146 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.000 local terms energy: -154.185199 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.074 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -582.617555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.914256 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.124 local terms energy: -156.432547 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -584.407991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749931 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.001 local terms energy: -154.881755 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.097 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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -561.782419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.782419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072643 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.001 local terms energy: -150.221164 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -495.183229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.183229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.418660 (E_RNA) where: Base-Base interactions energy: -373.510 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.943 local terms energy: -122.965960 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -489.497667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.497667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.513187 (E_RNA) where: Base-Base interactions energy: -355.340 where: short stacking energy: -127.372 Base-Backbone interact. energy: 0.094 local terms energy: -135.267838 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -542.957995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.957995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602134 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.632 local terms energy: -143.633079 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -464.310725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.310725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.800205 (E_RNA) where: Base-Base interactions energy: -357.294 where: short stacking energy: -129.003 Base-Backbone interact. energy: 0.678 local terms energy: -109.184731 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. 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: -605.592821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.592821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751711 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.042 local terms energy: -165.320558 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.760 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -600.011741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.011741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602407 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.123 local terms energy: -166.196400 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -588.007310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.222575 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.298 local terms energy: -160.422430 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.701 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -582.137865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732955 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.042 local terms energy: -164.142659 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.365 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -574.305498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031953 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.175 local terms energy: -158.023385 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -559.889122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.345383 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.009 local terms energy: -143.842796 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.197 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: 139 Temperature: 1.200000 Total energy: -506.364011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.364011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.274911 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -141.043 Base-Backbone interact. energy: -1.174 local terms energy: -133.337013 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -33.694 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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -567.354562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.574921 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.001 local terms energy: -146.895156 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -487.404617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.752165 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.500 local terms energy: -123.123578 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.348 (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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -474.856621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.856621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.208468 (E_RNA) where: Base-Base interactions energy: -353.092 where: short stacking energy: -136.864 Base-Backbone interact. energy: 1.242 local terms energy: -125.358780 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -599.623935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710940 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.002 local terms energy: -161.636563 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -603.911729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.158895 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.002 local terms energy: -159.485305 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -598.781481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888524 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.009 local terms energy: -159.937566 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -587.737141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.737141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.072575 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.000 local terms energy: -155.766494 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -569.902381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.902381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.140099 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.007 local terms energy: -143.502965 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -567.960280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.960280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300776 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.001 local terms energy: -147.792299 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.658 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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -552.773210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313127 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -152.334 Base-Backbone interact. energy: 1.451 local terms energy: -150.363376 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -507.906364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.906364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.301620 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.646 local terms energy: -138.795688 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -481.629353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.629353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802132 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -141.338 Base-Backbone interact. energy: 1.463 local terms energy: -110.317809 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -462.489206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.489206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.408350 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -130.404 Base-Backbone interact. energy: 0.050 local terms energy: -126.233426 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -601.183361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283588 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.001 local terms energy: -164.747528 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.982 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -600.754789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044328 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.000 local terms energy: -169.951188 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.525 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -581.913741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.026240 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.013 local terms energy: -153.288300 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -46.979 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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -576.793944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090804 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -143.282606 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -587.425181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.523654 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.001 local terms energy: -151.298266 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -52.957 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -557.909158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567896 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.003 local terms energy: -149.158304 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -551.279656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715989 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.015 local terms energy: -147.839538 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.158 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -476.966622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.966622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.921373 (E_RNA) where: Base-Base interactions energy: -350.754 where: short stacking energy: -130.362 Base-Backbone interact. energy: 1.619 local terms energy: -128.786852 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -35.652 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -497.266142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.266142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922004 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.610 local terms energy: -142.618468 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -467.787589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.787589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.485909 (E_RNA) where: Base-Base interactions energy: -340.492 where: short stacking energy: -138.918 Base-Backbone interact. energy: 1.039 local terms energy: -131.032952 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 2.698 (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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.333741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382732 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.002 local terms energy: -164.663296 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -595.843471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957331 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.002 local terms energy: -161.304015 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -597.493432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001078 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.004 local terms energy: -160.824151 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -585.243054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326391 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -149.271654 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.130 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -577.721568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324059 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.014 local terms energy: -159.843444 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.922 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -578.363283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701604 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.001 local terms energy: -156.361243 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -575.117719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823940 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -157.317 Base-Backbone interact. energy: 1.653 local terms energy: -165.977290 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -488.417926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.417926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632784 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.120 local terms energy: -128.805398 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -469.708532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.851812 (E_RNA) where: Base-Base interactions energy: -349.113 where: short stacking energy: -129.551 Base-Backbone interact. energy: -1.015 local terms energy: -125.724176 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 6.143 (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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -463.331551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.331551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.587303 (E_RNA) where: Base-Base interactions energy: -344.221 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.426 local terms energy: -122.939755 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 4.256 (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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -604.563681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.753350 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.002 local terms energy: -173.223142 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.632 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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -600.096138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515124 (E_RNA) where: Base-Base interactions energy: -440.222 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.001 local terms energy: -160.292829 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -587.623238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714378 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.133 local terms energy: -156.960437 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -50.817 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -587.022609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.335200 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.024 local terms energy: -164.376927 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -568.797792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.797792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014697 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.002 local terms energy: -146.752176 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -573.571263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.571263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126349 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.000 local terms energy: -154.743648 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -557.750130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380875 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.297 local terms energy: -147.924315 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -493.110285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.110285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.974613 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -140.792 Base-Backbone interact. energy: 1.101 local terms energy: -128.312912 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 4.864 (S_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: 143 Temperature: 1.300000 Total energy: -498.302329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411130 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -139.373 Base-Backbone interact. energy: 1.660 local terms energy: -133.969698 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -39.618 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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -474.737732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.737732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966476 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.319 local terms energy: -127.981335 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -612.406751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.590741 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.001 local terms energy: -168.491195 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -604.043631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215236 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.000 local terms energy: -165.191400 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.415899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762834 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.000 local terms energy: -164.273636 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -589.485952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978742 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.041 local terms energy: -160.176783 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -574.139428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180305 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.005 local terms energy: -149.557275 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -47.797 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -566.609623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728884 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.010 local terms energy: -151.712191 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -553.987994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322523 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.003 local terms energy: -133.831397 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -47.496 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -492.343594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.343594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816398 (E_RNA) where: Base-Base interactions energy: -364.773 where: short stacking energy: -142.593 Base-Backbone interact. energy: 0.750 local terms energy: -129.793628 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -498.574148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.574148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487851 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.081 local terms energy: -129.536673 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -37.856 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: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -468.223891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.223891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.537279 (E_RNA) where: Base-Base interactions energy: -353.219 where: short stacking energy: -133.398 Base-Backbone interact. energy: 0.757 local terms energy: -120.074821 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -602.681239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924201 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.003 local terms energy: -167.443418 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.299 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -603.693383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.693383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.887339 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.124 local terms energy: -159.261945 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -581.984586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186397 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.001 local terms energy: -156.179772 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.265 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -572.938544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209536 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.012 local terms energy: -158.681204 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.470 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -578.832424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.832424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.883822 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.001 local terms energy: -150.674821 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -560.806191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.297304 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.004 local terms energy: -148.968683 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -46.487 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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -571.413566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.413566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298129 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.124 local terms energy: -159.793433 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -498.257979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.257979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.827525 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -139.990 Base-Backbone interact. energy: 1.549 local terms energy: -135.408299 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -486.285780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.285780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.541363 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.214 local terms energy: -117.074415 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -456.510849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.510849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.149862 (E_RNA) where: Base-Base interactions energy: -332.851 where: short stacking energy: -116.740 Base-Backbone interact. energy: 2.391 local terms energy: -132.689695 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 6.639 (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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -598.270143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.450364 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.001 local terms energy: -169.808472 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.616 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -599.966745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.966745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328010 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.003 local terms energy: -160.270948 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -580.261195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.679772 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.041 local terms energy: -157.691221 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -579.772092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924396 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.009 local terms energy: -152.645793 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -577.444720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.444720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.847876 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.001 local terms energy: -154.795042 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -567.237687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.237687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652387 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.006 local terms energy: -143.276110 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -508.635688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.635688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.319466 (E_RNA) where: Base-Base interactions energy: -368.061 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.899 local terms energy: -140.359577 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -564.556628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030672 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.246 local terms energy: -149.493483 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.321 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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -472.856361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.856361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.896266 (E_RNA) where: Base-Base interactions energy: -343.273 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.137 local terms energy: -131.486556 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 2.040 (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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -462.738774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.616181 (E_RNA) where: Base-Base interactions energy: -337.444 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.481 local terms energy: -128.691184 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -607.236826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.236826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548582 (E_RNA) where: Base-Base interactions energy: -439.512 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.000 local terms energy: -168.036604 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -592.605720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759190 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.011 local terms energy: -157.618367 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -52.013 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -591.515476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128279 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.125521 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.345 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: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -581.402657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858450 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.005 local terms energy: -158.415530 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.217 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -581.740595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275167 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.000 local terms energy: -149.818871 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -573.279442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493475 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.122 local terms energy: -157.774577 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -510.836142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.836142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.898914 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -139.221 Base-Backbone interact. energy: 0.712 local terms energy: -137.679168 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -39.705 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -501.774412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.790463 (E_RNA) where: Base-Base interactions energy: -370.873 where: short stacking energy: -132.932 Base-Backbone interact. energy: 2.989 local terms energy: -137.906964 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -562.074375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310454 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.007 local terms energy: -151.333897 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -477.493826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.493826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.258875 (E_RNA) where: Base-Base interactions energy: -347.285 where: short stacking energy: -137.924 Base-Backbone interact. energy: 0.227 local terms energy: -134.200786 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 3.765 (S_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: 148 Temperature: 0.900000 Total energy: -599.472311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.472311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.666120 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.001 local terms energy: -165.595596 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -47.391 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: 148 Temperature: 0.950000 Total energy: -591.664107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872984 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.156 local terms energy: -156.241228 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -585.939167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115328 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.124 local terms energy: -150.536837 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.065 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: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -591.400639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503479 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -164.276020 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -573.468711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844297 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.005 local terms energy: -146.190706 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -576.864402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.864402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082893 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.011 local terms energy: -159.301460 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -518.197993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108286 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -139.795 Base-Backbone interact. energy: 1.540 local terms energy: -136.983396 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -508.846894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.846894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.432156 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -141.907 Base-Backbone interact. energy: 3.532 local terms energy: -136.111708 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -555.721460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.721460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997201 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.001 local terms energy: -144.993775 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -456.021880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.443127 (E_RNA) where: Base-Base interactions energy: -335.463 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.423 local terms energy: -128.556895 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -603.138747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.138747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342716 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.001 local terms energy: -176.035666 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -591.670013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888125 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.002 local terms energy: -160.295318 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -591.959673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264910 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -167.636607 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -586.550538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.930090 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.019 local terms energy: -161.116576 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -582.554508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593035 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -160.179639 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.269 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -572.174119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.332975 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.000 local terms energy: -156.118079 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.181 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -510.865896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.336598 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -136.512 Base-Backbone interact. energy: 7.176 local terms energy: -138.323309 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -568.746859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937456 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.001 local terms energy: -148.408028 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -491.025408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.025408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.578532 (E_RNA) where: Base-Base interactions energy: -363.934 where: short stacking energy: -124.746 Base-Backbone interact. energy: 2.282 local terms energy: -129.926922 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -38.645 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -495.184078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.184078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432284 (E_RNA) where: Base-Base interactions energy: -358.590 where: short stacking energy: -134.378 Base-Backbone interact. energy: 1.247 local terms energy: -144.088754 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -603.280633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532371 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.003 local terms energy: -160.928244 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -589.819958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896940 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.002 local terms energy: -162.913482 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.742 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -594.542202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903770 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.000 local terms energy: -160.229177 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.019 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: 150 Temperature: 1.050000 Total energy: -583.983577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.983577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352323 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -157.602647 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -51.786 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: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -581.401046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.940434 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.173 local terms energy: -153.829680 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.285 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -571.335145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511751 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.042 local terms energy: -148.428993 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.019 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: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -567.982391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529728 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.002 local terms energy: -148.338844 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.058 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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -518.407275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.795024 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -146.831 Base-Backbone interact. energy: 2.814 local terms energy: -123.618921 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -487.880982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.761988 (E_RNA) where: Base-Base interactions energy: -359.424 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.160 local terms energy: -129.178708 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -491.997635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.997635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645326 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -138.852 Base-Backbone interact. energy: 0.804 local terms energy: -114.909239 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 1.648 (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: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -595.642026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859860 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.002 local terms energy: -161.991349 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.965 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -602.685596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724849 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.001 local terms energy: -163.952185 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -50.347 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -590.580017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850684 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.003 local terms energy: -167.116305 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.819 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -588.978949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.978949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.229432 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.001 local terms energy: -161.706427 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.428 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: 151 Temperature: 1.100000 Total energy: -574.238128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.347142 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -150.266754 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -569.047502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.047502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301226 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.187 local terms energy: -155.831620 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -565.706179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.936997 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.005 local terms energy: -145.089180 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -508.360791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.360791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.037890 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -136.424 Base-Backbone interact. energy: 4.138 local terms energy: -133.834765 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -480.274662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.274662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.860872 (E_RNA) where: Base-Base interactions energy: -361.156 where: short stacking energy: -132.355 Base-Backbone interact. energy: -0.670 local terms energy: -119.038433 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -483.652992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.652992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647546 (E_RNA) where: Base-Base interactions energy: -369.422 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.073 local terms energy: -116.686797 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.061831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.061831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.582881 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.001 local terms energy: -174.230645 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -591.982698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152736 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.004047 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.711 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -589.875772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298321 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.290 local terms energy: -159.184892 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -575.962919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277253 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.001 local terms energy: -160.420706 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.826946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262662 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.122 local terms energy: -156.046432 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.987 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -568.926364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.926364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339072 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.002 local terms energy: -159.259290 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.148 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -568.525380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887202 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.003 local terms energy: -151.436494 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.469 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: 152 Temperature: 1.250000 Total energy: -480.265653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.265653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.659558 (E_RNA) where: Base-Base interactions energy: -358.503 where: short stacking energy: -125.132 Base-Backbone interact. energy: -0.867 local terms energy: -123.289749 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -465.357824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.357824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336687 (E_RNA) where: Base-Base interactions energy: -357.833 where: short stacking energy: -130.413 Base-Backbone interact. energy: 2.229 local terms energy: -113.794349 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -496.005546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.005546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600099 (E_RNA) where: Base-Base interactions energy: -371.492 where: short stacking energy: -136.537 Base-Backbone interact. energy: 0.775 local terms energy: -126.463532 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.791272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.791272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.974028 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.212 local terms energy: -170.802686 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -51.586 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -600.816523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.816523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.361421 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.004 local terms energy: -172.005433 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -587.030521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304809 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.008 local terms energy: -157.671939 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.628 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: 153 Temperature: 1.050000 Total energy: -582.995302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383587 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.019 local terms energy: -158.040517 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.082 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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -563.486400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601150 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.001 local terms energy: -146.203033 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -572.943275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101582 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -163.402 Base-Backbone interact. energy: 0.799 local terms energy: -146.335963 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -540.087350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.087350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522153 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.001 local terms energy: -131.133509 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -46.835 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -471.775240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.775240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.539656 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -131.381 Base-Backbone interact. energy: 0.140 local terms energy: -125.297071 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -501.899945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.899945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.698335 (E_RNA) where: Base-Base interactions energy: -375.397 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.082 local terms energy: -127.218842 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -481.205500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.205500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525716 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -122.614 Base-Backbone interact. energy: -0.976 local terms energy: -138.486074 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -611.168476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.168476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.388539 (E_RNA) where: Base-Base interactions energy: -444.561 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.156 local terms energy: -166.671552 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.693697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806888 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.162 local terms energy: -162.657379 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -581.126320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505223 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.061 local terms energy: -159.539924 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -588.598090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955916 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -164.385 Base-Backbone interact. energy: 0.269 local terms energy: -162.994989 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -568.245346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.245346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693677 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.001 local terms energy: -145.533493 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -570.082237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599451 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.906440 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -547.101991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.367182 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.008 local terms energy: -133.029943 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -44.969 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: 154 Temperature: 1.250000 Total energy: -505.652757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.462779 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.998 local terms energy: -135.880280 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -480.919107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.919107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.474009 (E_RNA) where: Base-Base interactions energy: -352.854 where: short stacking energy: -138.865 Base-Backbone interact. energy: 3.515 local terms energy: -133.228788 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -482.712576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.712576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958348 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.011 local terms energy: -121.858940 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -602.775940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105269 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.003 local terms energy: -165.030123 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.356 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -591.235306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444026 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.007 local terms energy: -158.656226 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -594.025951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317457 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.005 local terms energy: -159.411263 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -51.585 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -589.873639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261105 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.002 local terms energy: -159.595787 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -582.489692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688167 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.041 local terms energy: -153.991437 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.336 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -568.850955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922272 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.004 local terms energy: -147.425668 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -549.852662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266929 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.000 local terms energy: -141.061225 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -496.835704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.835704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.200107 (E_RNA) where: Base-Base interactions energy: -369.303 where: short stacking energy: -138.433 Base-Backbone interact. energy: 1.353 local terms energy: -135.271069 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -500.467329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.467329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.615707 (E_RNA) where: Base-Base interactions energy: -366.847 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.480 local terms energy: -135.288803 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -514.524700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145772 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.235 local terms energy: -119.838116 where: bonds (distance) C4'-P energy: -9.704 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.865947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.342870 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.001 local terms energy: -172.441700 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.994 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -591.651941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859929 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.045 local terms energy: -154.286794 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.930 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -590.705380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788894 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.000 local terms energy: -160.109982 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -587.127202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207284 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.001 local terms energy: -158.822254 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -567.656929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.656929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865488 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.003 local terms energy: -149.418095 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.071 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -541.503015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482066 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.123 local terms energy: -139.420001 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -551.863062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.863062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073659 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.030 local terms energy: -141.166285 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -491.064441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.064441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.849251 (E_RNA) where: Base-Base interactions energy: -362.422 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.484 local terms energy: -132.980708 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -513.440614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.440614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.261005 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -141.482 Base-Backbone interact. energy: -0.050 local terms energy: -140.780041 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -503.505027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.505027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.646637 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -134.425 Base-Backbone interact. energy: 3.002 local terms energy: -128.514526 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -606.130455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.130455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498195 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.000 local terms energy: -171.254668 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -595.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.778892 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.051 local terms energy: -165.152930 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -599.988063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247949 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.002 local terms energy: -158.455232 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -579.446155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635127 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.211 local terms energy: -156.412855 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.066 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -579.964492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314025 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.001 local terms energy: -160.480330 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -51.018 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: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -549.107850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.107850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343866 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -151.789 Base-Backbone interact. energy: 0.055 local terms energy: -140.136726 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.459 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -553.601632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.601632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.026970 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.008 local terms energy: -145.841842 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -562.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428852 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.001 local terms energy: -150.808067 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.512 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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -494.342312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.342312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.092789 (E_RNA) where: Base-Base interactions energy: -368.163 where: short stacking energy: -140.906 Base-Backbone interact. energy: 0.227 local terms energy: -127.156763 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -488.343526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.343526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487632 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -146.299 Base-Backbone interact. energy: 6.307 local terms energy: -119.648284 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -607.983928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.681306 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.000 local terms energy: -165.967586 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.706 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -606.279234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.279234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292740 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.001 local terms energy: -167.418433 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.104 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -590.804476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120704 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.001 local terms energy: -152.697504 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -571.516321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.531384 (E_RNA) where: Base-Base interactions energy: -421.229 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.007 local terms energy: -151.295261 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -577.781067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.781067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107981 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.005 local terms energy: -149.426654 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -566.514881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551848 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -158.040 Base-Backbone interact. energy: 2.978 local terms energy: -149.330104 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -48.625 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -550.822697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324010 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.337 local terms energy: -146.275469 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -557.043922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.043922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515934 (E_RNA) where: Base-Base interactions energy: -409.237 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.000 local terms energy: -148.278027 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -482.422914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.422914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.289409 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -140.355 Base-Backbone interact. energy: -2.298 local terms energy: -109.751617 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -485.526306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.526306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232036 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -124.688 Base-Backbone interact. energy: 1.461 local terms energy: -128.771561 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -40.770 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.136888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.136888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376216 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.041 local terms energy: -168.381914 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -52.073 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -596.127343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370411 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.001 local terms energy: -165.886952 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -594.208625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448078 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.005 local terms energy: -159.840934 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -571.311860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601897 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.001 local terms energy: -146.787761 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -582.858558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.858558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.011407 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.238 local terms energy: -159.573726 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -580.224935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.224935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485825 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.001 local terms energy: -159.014188 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.261 (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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -546.628097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765025 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.007 local terms energy: -137.596484 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -567.011523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763421 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.000 local terms energy: -150.361215 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -491.545553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.545553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.737446 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -131.381 Base-Backbone interact. energy: -0.281 local terms energy: -120.301398 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -490.162744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.162744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.337295 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.361 local terms energy: -136.379393 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -606.919071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134812 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.000 local terms energy: -168.650359 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.208 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -596.505388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560759 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.001 local terms energy: -160.992434 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.670 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -596.762153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997903 (E_RNA) where: Base-Base interactions energy: -437.385 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.001 local terms energy: -159.611589 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -583.631909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912435 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.021 local terms energy: -155.668725 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -48.996 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -581.039833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.039833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.003352 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -165.852 Base-Backbone interact. energy: 0.281 local terms energy: -164.618747 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -574.844208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.138409 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.001 local terms energy: -162.611971 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -562.200516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.200516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.647119 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.438 local terms energy: -146.712098 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -543.730103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.730103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253584 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.015 local terms energy: -144.100579 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -48.838 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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -471.694439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.900412 (E_RNA) where: Base-Base interactions energy: -362.341 where: short stacking energy: -128.318 Base-Backbone interact. energy: 1.818 local terms energy: -112.378050 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -476.122329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.122329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493590 (E_RNA) where: Base-Base interactions energy: -359.381 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.432 local terms energy: -116.680424 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -38.669 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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.262156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.262156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488292 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.002 local terms energy: -168.773651 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -598.965909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.072263 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.001 local terms energy: -161.159540 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -596.129419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173473 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.002 local terms energy: -161.691382 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.615290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324228 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.009 local terms energy: -161.060805 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.110 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: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -580.179460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.179460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320707 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.004 local terms energy: -158.908021 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.836 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: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -568.030035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370638 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.041 local terms energy: -156.570912 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -561.165264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.165264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546818 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -157.549 Base-Backbone interact. energy: 0.210 local terms energy: -150.281509 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -540.454088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.454088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144945 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.125 local terms energy: -137.620086 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -45.243 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -478.000067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.000067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.297291 (E_RNA) where: Base-Base interactions energy: -357.321 where: short stacking energy: -124.706 Base-Backbone interact. energy: -1.213 local terms energy: -120.763074 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -490.544044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060039 (E_RNA) where: Base-Base interactions energy: -365.592 where: short stacking energy: -132.882 Base-Backbone interact. energy: 0.106 local terms energy: -125.574606 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -605.608398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.608398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799913 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.001 local terms energy: -159.576121 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.997 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: 162 Temperature: 0.950000 Total energy: -598.535559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749823 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.832846 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -48.219 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -587.111499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172916 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.005 local terms energy: -153.880699 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -577.994544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.994544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768543 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.007 local terms energy: -156.974481 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -592.533200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647145 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.012152 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -581.589499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760055 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.003 local terms energy: -153.194064 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -553.109045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.468149 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.001 local terms energy: -147.689548 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -565.298293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.298293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607071 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.001 local terms energy: -143.785016 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -46.949 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: 162 Temperature: 1.300000 Total energy: -516.060887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.060887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278220 (E_RNA) where: Base-Base interactions energy: -386.692 where: short stacking energy: -141.927 Base-Backbone interact. energy: 4.398 local terms energy: -133.984361 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -450.369469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.369469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.017781 (E_RNA) where: Base-Base interactions energy: -341.956 where: short stacking energy: -128.990 Base-Backbone interact. energy: -0.393 local terms energy: -116.669211 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 8.648 (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: 163 Temperature: 0.900000 Total energy: -595.941924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115224 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.001 local terms energy: -154.912575 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.565 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: 163 Temperature: 0.950000 Total energy: -591.256953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.511782 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.001 local terms energy: -157.392224 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.683364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863219 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.140887 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.221740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351082 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.001 local terms energy: -155.755799 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.374 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: 163 Temperature: 1.100000 Total energy: -581.266623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481865 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.000 local terms energy: -160.164369 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.498 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -570.965943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884788 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.014 local terms energy: -166.564942 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -562.366052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.366052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.451278 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.005 local terms energy: -155.937321 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -502.114424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.114424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.310606 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.730 local terms energy: -117.705037 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -38.285 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -559.549169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.958890 (E_RNA) where: Base-Base interactions energy: -418.495 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.004 local terms energy: -141.460569 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -457.149693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.149693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.529622 (E_RNA) where: Base-Base interactions energy: -332.487 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.094 local terms energy: -126.948987 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -614.138908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.138908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317971 (E_RNA) where: Base-Base interactions energy: -452.075 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.001 local terms energy: -162.241850 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.017 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -597.832618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075124 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.166 local terms energy: -158.164792 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.989 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -601.065700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.384107 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.211 local terms energy: -163.313353 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.180 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -586.073426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.073426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277139 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.002 local terms energy: -154.647084 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.871 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -579.891182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093842 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.001 local terms energy: -150.781173 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -571.939946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359373 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -160.616 Base-Backbone interact. energy: 0.276 local terms energy: -151.234232 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -532.943650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.943650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988839 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -149.735 Base-Backbone interact. energy: 2.005 local terms energy: -142.749980 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -40.725 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -550.233778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783359 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.010 local terms energy: -141.652904 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -545.374303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.985426 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -154.414 Base-Backbone interact. energy: 0.044 local terms energy: -146.884295 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.611 (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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -470.356304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.614855 (E_RNA) where: Base-Base interactions energy: -349.254 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.432 local terms energy: -121.928503 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -607.640671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.640671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705262 (E_RNA) where: Base-Base interactions energy: -445.397 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.000 local terms energy: -162.307521 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.048 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.725254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.725254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869481 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -171.721 Base-Backbone interact. energy: 0.358 local terms energy: -166.811514 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -595.848646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110775 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.660019 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -576.799729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012651 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.000 local terms energy: -152.495767 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.749 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: 165 Temperature: 1.100000 Total energy: -579.399572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119863 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.041 local terms energy: -153.657559 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.788922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.947882 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -158.343 Base-Backbone interact. energy: 0.239 local terms energy: -155.064023 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.248 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -518.766720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222371 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -137.240 Base-Backbone interact. energy: 2.370 local terms energy: -136.281918 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -567.276944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729821 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.006 local terms energy: -152.719099 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.138 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -544.613355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300132 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -158.340 Base-Backbone interact. energy: 0.235 local terms energy: -142.848371 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -474.546288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.546288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.077395 (E_RNA) where: Base-Base interactions energy: -339.084 where: short stacking energy: -126.488 Base-Backbone interact. energy: 0.637 local terms energy: -138.629607 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -601.651645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897540 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.001 local terms energy: -163.206273 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.990 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.956098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.956098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060368 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.000 local terms energy: -167.258523 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.912 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -590.831415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070564 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.575 local terms energy: -152.183567 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -581.807933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.807933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152652 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.157 local terms energy: -148.154037 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.959 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -581.762949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090051 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.217 local terms energy: -158.235002 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -570.864569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564826 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.007 local terms energy: -151.849715 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -47.348 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -562.626240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.751749 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.004 local terms energy: -144.563484 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -506.125950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.125950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.036751 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -141.488 Base-Backbone interact. energy: 0.127 local terms energy: -128.247866 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -553.206313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.206313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.010828 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.114 local terms energy: -144.698044 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -459.914012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.914012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.373580 (E_RNA) where: Base-Base interactions energy: -346.036 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.401 local terms energy: -117.936232 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -595.036927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.417228 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.001 local terms energy: -159.092790 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -602.434064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753373 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.004 local terms energy: -165.014355 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.954981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733043 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.213 local terms energy: -162.472951 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.106 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -584.172501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766960 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -165.383655 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -585.508042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.508042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917480 (E_RNA) where: Base-Base interactions energy: -425.276 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.003 local terms energy: -160.638684 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.883 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -569.728484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921869 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.125 local terms energy: -151.993454 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.349 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -562.440859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755074 (E_RNA) where: Base-Base interactions energy: -413.726 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.001 local terms energy: -149.027591 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -562.085589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232466 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.035 local terms energy: -149.476851 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -47.886 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -512.642033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.642033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.414859 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -142.105 Base-Backbone interact. energy: 0.254 local terms energy: -130.572523 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -464.032920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.032920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.897125 (E_RNA) where: Base-Base interactions energy: -365.894 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.476 local terms energy: -98.527547 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -600.449331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795530 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.014 local terms energy: -155.493850 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.574 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: 168 Temperature: 0.950000 Total energy: -591.592778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790226 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.001 local terms energy: -159.286787 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -595.485927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.485927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.617924 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.005 local terms energy: -164.635185 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.800 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -583.673566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.673566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.075953 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.000 local terms energy: -157.854044 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -579.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461062 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.002 local terms energy: -150.884503 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.144 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -571.191715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.487191 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.006 local terms energy: -152.376961 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -549.718263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.718263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842041 (E_RNA) where: Base-Base interactions energy: -408.169 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.298 local terms energy: -141.375726 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -553.602163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005518 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.002 local terms energy: -132.859764 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.268 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -497.899124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.899124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.466196 (E_RNA) where: Base-Base interactions energy: -381.044 where: short stacking energy: -139.648 Base-Backbone interact. energy: 2.630 local terms energy: -120.052697 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.932 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -467.973678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.973678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.618658 (E_RNA) where: Base-Base interactions energy: -352.471 where: short stacking energy: -127.225 Base-Backbone interact. energy: 0.315 local terms energy: -116.462724 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -37.631 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -608.843849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.843849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.940770 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.011 local terms energy: -167.771552 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -609.264194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484241 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.001 local terms energy: -163.570172 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -595.841043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.051868 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.001 local terms energy: -167.096003 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.128 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -582.300051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.586476 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.292 local terms energy: -151.753134 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -582.697903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220161 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.001 local terms energy: -157.659958 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.190 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -576.103649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.271480 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.342 local terms energy: -147.843355 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.938 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -547.765042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897872 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.128 local terms energy: -142.246835 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.955 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -503.891758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.891758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.166676 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -138.848 Base-Backbone interact. energy: 2.069 local terms energy: -127.698501 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -548.148995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734826 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.088 local terms energy: -148.416707 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -51.218 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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -473.379013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.379013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.565609 (E_RNA) where: Base-Base interactions energy: -347.566 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.153 local terms energy: -126.846148 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 1.187 (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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -609.221331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.221331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520585 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.239 local terms energy: -174.735505 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.178238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255910 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.000 local terms energy: -160.389753 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -591.739530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.391368 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.004 local terms energy: -155.000147 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -585.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748835 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.001 local terms energy: -161.912166 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -578.483357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.483357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881520 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.212 local terms energy: -150.581054 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.697 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: 170 Temperature: 1.150000 Total energy: -579.516862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942971 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.250 local terms energy: -158.294764 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.879 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -542.385620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964578 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.668 local terms energy: -147.937322 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 1.579 (S_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: 170 Temperature: 1.250000 Total energy: -507.755575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.755575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.299280 (E_RNA) where: Base-Base interactions energy: -375.966 where: short stacking energy: -131.741 Base-Backbone interact. energy: 2.290 local terms energy: -134.623043 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -37.899 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -551.620056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.620056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.826762 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.001 local terms energy: -151.160292 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -46.467 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -478.323674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935002 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -131.586 Base-Backbone interact. energy: 1.082 local terms energy: -118.631968 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -608.952302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003324 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.003 local terms energy: -168.048517 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -594.287534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.287534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.662699 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.012 local terms energy: -164.028433 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -596.582947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795978 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.000 local terms energy: -168.067229 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.096 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -587.146479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418772 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.004 local terms energy: -163.619410 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.475 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: 171 Temperature: 1.100000 Total energy: -575.305932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827415 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.027 local terms energy: -160.506291 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -559.742089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.745418 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.010 local terms energy: -148.404938 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -560.216923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.216923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323711 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.004 local terms energy: -148.977308 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -558.427706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.427706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764461 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.003 local terms energy: -147.793058 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -508.508025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473230 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.313 local terms energy: -129.569919 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -456.839144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.839144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.694795 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -136.931 Base-Backbone interact. energy: 2.991 local terms energy: -120.157428 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.469125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706677 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.002 local terms energy: -169.241185 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.147654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293044 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.002 local terms energy: -161.536643 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -52.007 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -588.735763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918637 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.001 local terms energy: -152.601066 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -52.484 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -577.458352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951001 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.000 local terms energy: -151.275345 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -580.227311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708098 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.001 local terms energy: -160.986482 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.969 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -570.420660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.420660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599227 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.950833 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -555.685223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999005 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.000 local terms energy: -149.290810 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -563.050801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.050801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.475220 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -162.552 Base-Backbone interact. energy: 0.504 local terms energy: -144.024065 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.478 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: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -496.796555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.796555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.942501 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -133.320 Base-Backbone interact. energy: 0.992 local terms energy: -137.511674 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -452.214916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.214916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.391500 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.230 local terms energy: -128.025470 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.350351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662246 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.001 local terms energy: -176.973401 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -591.018357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192669 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.122 local terms energy: -159.742098 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -584.625096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934134 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.001 local terms energy: -158.755251 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -588.900406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.900406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046643 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.045 local terms energy: -159.741698 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.415 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -572.143862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352695 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.000 local terms energy: -152.195354 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.860 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -581.389391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.389391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508665 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.002 local terms energy: -167.194176 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -575.006892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168049 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.123 local terms energy: -152.070691 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -550.336430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.336430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.072700 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.003 local terms energy: -148.270661 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -511.316488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.597700 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.560 local terms energy: -137.491826 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -464.243986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.243986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.560528 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -131.392 Base-Backbone interact. energy: 0.349 local terms energy: -123.703140 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -610.991314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.991314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.103136 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.042 local terms energy: -177.544090 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -52.341 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: 174 Temperature: 0.950000 Total energy: -596.134319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345255 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.001 local terms energy: -159.271966 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -590.323993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473488 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.000 local terms energy: -151.983742 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -580.852314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.998792 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.001 local terms energy: -152.245858 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -50.309 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -581.177138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471169 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.001 local terms energy: -154.883059 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -572.984231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149052 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.000 local terms energy: -156.971487 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -558.722483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251692 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.013 local terms energy: -146.198804 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -553.918340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414367 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.010 local terms energy: -139.861732 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -504.089534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.125673 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.221 local terms energy: -137.316379 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.951 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -440.293036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.293036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.571509 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.149 local terms energy: -108.067451 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.278 (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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.364476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.364476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.463743 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.395 local terms energy: -170.597232 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -51.665 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -599.081513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395096 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -166.876244 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -581.063253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251659 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.025 local terms energy: -159.279316 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -587.003839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360304 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.000 local terms energy: -156.381948 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.081 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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -582.737043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947761 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.211 local terms energy: -152.847531 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.873 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -571.161740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.579736 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.000 local terms energy: -152.429452 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -548.350279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.350279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474732 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.017 local terms energy: -138.178266 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -558.159803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.703258 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.002 local terms energy: -145.536443 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -510.472012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.472012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.859402 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -131.909 Base-Backbone interact. energy: 1.506 local terms energy: -136.828807 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -436.741008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.741008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.460335 (E_RNA) where: Base-Base interactions energy: -324.243 where: short stacking energy: -117.875 Base-Backbone interact. energy: -1.042 local terms energy: -114.175359 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.812210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127505 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.008 local terms energy: -162.914292 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -596.675515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856479 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -165.129446 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -591.996148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566903 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.001 local terms energy: -158.767779 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -589.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804239 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.001 local terms energy: -160.558751 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.581 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -586.026500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.026500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210437 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.000 local terms energy: -164.809527 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -47.895 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -570.026615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530071 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.000 local terms energy: -151.737246 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -563.158429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822656 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.003 local terms energy: -147.243286 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -556.707158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.110564 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.001 local terms energy: -141.081052 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.127 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -492.360322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358521 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -128.774 Base-Backbone interact. energy: 1.295 local terms energy: -137.224991 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -36.493 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -448.922661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.922661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.899039 (E_RNA) where: Base-Base interactions energy: -329.376 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.685 local terms energy: -122.838084 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.284054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.284054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343225 (E_RNA) where: Base-Base interactions energy: -442.779 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.001 local terms energy: -164.563369 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -595.863405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.863405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140743 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.001 local terms energy: -170.789573 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -592.874403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.105133 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.001 local terms energy: -156.683984 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -572.774421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310161 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -148.779534 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -581.695644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867495 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.004 local terms energy: -145.096094 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.768 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -563.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706998 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.017 local terms energy: -148.609696 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -543.463672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.968380 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.006 local terms energy: -137.427097 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -520.929889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.929889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.643070 (E_RNA) where: Base-Base interactions energy: -380.593 where: short stacking energy: -144.741 Base-Backbone interact. energy: 0.869 local terms energy: -141.918920 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -38.832 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -543.026554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.026554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.709177 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.005 local terms energy: -148.267391 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -461.348087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.348087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.992761 (E_RNA) where: Base-Base interactions energy: -346.756 where: short stacking energy: -123.584 Base-Backbone interact. energy: 0.192 local terms energy: -116.428433 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -611.530148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.530148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.704905 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.019 local terms energy: -172.164134 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.094 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -599.885997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175909 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.008 local terms energy: -165.423836 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.084 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -592.151310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725000 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.001 local terms energy: -163.249398 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.658 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -590.696560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767472 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.123 local terms energy: -150.891556 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.603 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -573.440567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736184 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.012 local terms energy: -152.966739 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.280 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -581.456184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721354 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.010 local terms energy: -159.697172 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -48.567 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -558.659141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.454639 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.334 local terms energy: -150.544347 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -508.643678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.643678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.421382 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.093 local terms energy: -132.899789 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -550.928666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.638568 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.282 local terms energy: -145.030513 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -468.178782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008254 (E_RNA) where: Base-Base interactions energy: -352.439 where: short stacking energy: -119.709 Base-Backbone interact. energy: -0.798 local terms energy: -115.770653 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -38.021 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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.519235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.611465 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.004 local terms energy: -174.951548 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -53.339 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: 179 Temperature: 0.950000 Total energy: -590.413719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612072 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.002 local terms energy: -161.189039 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -602.260140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516072 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.001 local terms energy: -156.970081 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -593.652600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205382 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.000 local terms energy: -170.485003 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -50.422 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -581.656159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984088 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.000 local terms energy: -163.790224 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.259 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -562.231142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.231142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.622635 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.007 local terms energy: -161.486662 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.156 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -562.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775511 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.001 local terms energy: -152.495375 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -563.063297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384831 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.192 local terms energy: -150.989607 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -488.956934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.956934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.569536 (E_RNA) where: Base-Base interactions energy: -366.714 where: short stacking energy: -142.106 Base-Backbone interact. energy: 1.613 local terms energy: -124.467757 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.961 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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -463.278448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.278448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352257 (E_RNA) where: Base-Base interactions energy: -353.710 where: short stacking energy: -134.369 Base-Backbone interact. energy: 1.592 local terms energy: -113.234315 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 2.074 (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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -608.303433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.303433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350826 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.002 local terms energy: -170.632573 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -52.230 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -597.997075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208149 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.001 local terms energy: -160.252619 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -606.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.914158 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.289 local terms energy: -172.259722 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -581.112802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.675081 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.008 local terms energy: -156.020542 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -580.992276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364262 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.241 local terms energy: -163.563405 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -570.541749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186668 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.165 local terms energy: -148.871160 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -47.389 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -571.091642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.292142 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.003 local terms energy: -149.494206 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -560.452062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642818 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.055 local terms energy: -141.699051 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -489.076559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.076559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.387257 (E_RNA) where: Base-Base interactions energy: -354.229 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.541 local terms energy: -135.616553 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -493.700459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.700459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.162505 (E_RNA) where: Base-Base interactions energy: -365.167 where: short stacking energy: -135.150 Base-Backbone interact. energy: 1.451 local terms energy: -135.446048 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.266516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365522 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.003 local terms energy: -164.486091 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -604.333332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649754 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.004 local terms energy: -161.148338 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -52.816 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.337432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613480 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.003 local terms energy: -150.222921 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.120 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -584.672737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961605 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -154.664467 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.018 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -569.114739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.114739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308940 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.001 local terms energy: -152.677386 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -566.500278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769968 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.003 local terms energy: -151.927799 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -560.248579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.758272 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.004 local terms energy: -147.098185 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.123 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -562.965723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.813008 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.001 local terms energy: -162.952315 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -482.464038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.464038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.431381 (E_RNA) where: Base-Base interactions energy: -369.927 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.757 local terms energy: -120.747226 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 8.967 (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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -477.688242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.688242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557510 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -136.368 Base-Backbone interact. energy: 1.998 local terms energy: -121.492303 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -614.118716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.118716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.502150 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.000 local terms energy: -172.336310 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -598.794767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022426 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.002 local terms energy: -167.627515 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.163 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -591.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405034 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.002 local terms energy: -161.237786 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -597.005251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222287 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.001 local terms energy: -164.085657 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.344 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -588.399201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.630895 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.001 local terms energy: -160.648755 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -576.538857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.696969 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.041 local terms energy: -151.750455 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -51.266 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: -569.147202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.147202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254506 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.282 local terms energy: -151.040739 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -567.082309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258077 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.000 local terms energy: -145.025292 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -482.734518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.734518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.799321 (E_RNA) where: Base-Base interactions energy: -351.952 where: short stacking energy: -130.749 Base-Backbone interact. energy: 2.041 local terms energy: -135.887691 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 3.065 (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: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -473.124666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.124666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804951 (E_RNA) where: Base-Base interactions energy: -354.472 where: short stacking energy: -125.324 Base-Backbone interact. energy: 0.143 local terms energy: -124.315384 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -602.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765584 (E_RNA) where: Base-Base interactions energy: -453.894 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.001 local terms energy: -148.871112 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -604.597368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.751751 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.004 local terms energy: -168.571898 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -598.786453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.786453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.185011 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.001 local terms energy: -167.737369 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.326 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -594.598827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861619 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.000 local terms energy: -164.135731 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -51.033 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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -575.120641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.564330 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.001 local terms energy: -150.193799 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -569.772434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.209693 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.001 local terms energy: -151.949910 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -570.967136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.967136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.389059 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.000 local terms energy: -146.651761 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -551.669315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.100827 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.009 local terms energy: -144.603052 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -472.830816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.830816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.713954 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.033 local terms energy: -124.478780 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -476.902333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.583524 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -137.730 Base-Backbone interact. energy: -0.668 local terms energy: -111.497466 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 1.681 (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: 184 Temperature: 0.900000 Total energy: -605.604345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.604345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.876993 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.001 local terms energy: -169.511798 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -597.997480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144963 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.000 local terms energy: -160.321877 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -595.918322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.058312 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.239 local terms energy: -162.493461 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -582.818834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149114 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.005 local terms energy: -152.521060 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -569.245923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271820 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.041 local terms energy: -148.085704 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -47.739 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -572.944708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.553257 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -158.495 Base-Backbone interact. energy: 1.142 local terms energy: -162.437561 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -560.485219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018069 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.399 local terms energy: -145.855382 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -49.888 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: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -547.041048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266942 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.002 local terms energy: -144.063450 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -489.664396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.664396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.607325 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -137.185 Base-Backbone interact. energy: 1.037 local terms energy: -117.716187 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -488.662175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.662175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.030003 (E_RNA) where: Base-Base interactions energy: -358.545 where: short stacking energy: -129.229 Base-Backbone interact. energy: 0.591 local terms energy: -131.075651 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.864 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -603.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.445670 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -167.136397 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -49.388 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -597.374636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.706357 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.001 local terms energy: -163.681012 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -52.108 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -592.502754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650211 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.005 local terms energy: -162.860034 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -580.181206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476124 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.002 local terms energy: -147.923749 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.431 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -585.416789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641884 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.003 local terms energy: -148.915640 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -572.740324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957652 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.002 local terms energy: -147.117965 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.132 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: 185 Temperature: 1.200000 Total energy: -571.296692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639126 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.086 local terms energy: -154.807589 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -52.107 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -534.745487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.745487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.539427 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.015 local terms energy: -141.099863 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -44.172 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -490.667754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.667754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.758660 (E_RNA) where: Base-Base interactions energy: -357.841 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.154 local terms energy: -137.763859 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 5.091 (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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -483.578899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.578899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.325453 (E_RNA) where: Base-Base interactions energy: -363.472 where: short stacking energy: -134.439 Base-Backbone interact. energy: 1.079 local terms energy: -121.932188 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.319273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501907 (E_RNA) where: Base-Base interactions energy: -440.069 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.001 local terms energy: -165.431839 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.282629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.282629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395655 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.000 local terms energy: -160.962198 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.121 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -594.586419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.759699 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.001 local terms energy: -155.641423 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.173 (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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -584.751345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.942031 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.242 local terms energy: -157.340531 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -47.518 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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -578.230312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401808 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.002 local terms energy: -148.290968 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -568.387620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.387620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657514 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.045 local terms energy: -149.089167 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -555.929420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.268612 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.002 local terms energy: -143.437389 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.039 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -548.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.410150 (E_RNA) where: Base-Base interactions energy: -413.977 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.002 local terms energy: -135.430764 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -491.693749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.693749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.507403 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -133.546 Base-Backbone interact. energy: 1.037 local terms energy: -125.535846 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -41.782 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -481.557680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.557680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.129404 (E_RNA) where: Base-Base interactions energy: -354.271 where: short stacking energy: -131.561 Base-Backbone interact. energy: -1.056 local terms energy: -127.802658 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -599.147256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626863 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.001 local terms energy: -164.971255 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -587.516953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588574 (E_RNA) where: Base-Base interactions energy: -442.004 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.001 local terms energy: -145.584261 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -598.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184800 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.001 local terms energy: -166.420569 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -588.495990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618833 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.043 local terms energy: -154.515550 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.885 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -576.817140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027431 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -146.031424 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.461 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -553.402524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.654375 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.001 local terms energy: -141.995824 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -44.886 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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -568.998843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205842 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.244 local terms energy: -150.932324 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -548.793896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.793896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450350 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.259 local terms energy: -157.548425 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -51.665 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: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -483.084907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.084907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.483649 (E_RNA) where: Base-Base interactions energy: -357.636 where: short stacking energy: -132.184 Base-Backbone interact. energy: 5.611 local terms energy: -132.458392 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -36.053 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: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -455.986785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.986785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.362612 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -127.923 Base-Backbone interact. energy: 2.547 local terms energy: -111.931763 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -599.739206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122717 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.001 local terms energy: -162.231924 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -594.407923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465605 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.001 local terms energy: -160.874955 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.023 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.969910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.076137 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.001 local terms energy: -166.756628 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.844 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -585.802634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846344 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.000 local terms energy: -157.067647 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -565.558173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.781350 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.021 local terms energy: -144.299896 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -45.790 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -569.423239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.740905 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.005 local terms energy: -153.963495 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.767 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -548.030453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.030453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233734 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.013 local terms energy: -140.799895 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -553.937264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.937264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.190877 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.001 local terms energy: -143.179301 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -513.525857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.525857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943606 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.384 local terms energy: -135.387403 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -475.283501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.283501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081321 (E_RNA) where: Base-Base interactions energy: -353.536 where: short stacking energy: -128.884 Base-Backbone interact. energy: 4.531 local terms energy: -127.077053 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -38.794 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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -600.429617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.911090 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.001 local terms energy: -166.087455 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -602.456770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.456770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611408 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -165.021424 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.479 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -589.605034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.605034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.895924 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.539792 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -577.038360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213769 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.002 local terms energy: -144.392406 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -582.271660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574081 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.043 local terms energy: -152.308957 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -557.884582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.884582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.379622 (E_RNA) where: Base-Base interactions energy: -410.428 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.017 local terms energy: -147.935209 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -48.094 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -560.061032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304045 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.004 local terms energy: -147.432633 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -560.810786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124069 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.122 local terms energy: -151.085044 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -46.058 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: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -514.625825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.625825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.329548 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -140.409 Base-Backbone interact. energy: -1.117 local terms energy: -134.835229 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -473.943736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.676581 (E_RNA) where: Base-Base interactions energy: -346.350 where: short stacking energy: -129.652 Base-Backbone interact. energy: 1.732 local terms energy: -131.058584 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.733 (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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.454335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.454335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569054 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.004 local terms energy: -165.566728 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -595.176290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551443 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.004 local terms energy: -167.377046 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -591.178236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.178236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335699 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.001 local terms energy: -157.692444 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.121 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -593.665533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745977 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.001 local terms energy: -160.757877 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -565.055846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.055846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.535218 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.001 local terms energy: -147.569060 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -43.568 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -569.373822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614716 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -166.577 Base-Backbone interact. energy: 0.111 local terms energy: -136.994989 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -552.813133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133306 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.002 local terms energy: -136.334389 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -48.610 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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -558.763377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.763377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967482 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.003 local terms energy: -159.050679 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -504.246806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.246806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.191365 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -139.243 Base-Backbone interact. energy: 0.478 local terms energy: -121.804461 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -479.733195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.733195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.138680 (E_RNA) where: Base-Base interactions energy: -366.094 where: short stacking energy: -136.365 Base-Backbone interact. energy: -0.874 local terms energy: -114.170514 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.078540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242451 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.000 local terms energy: -166.668738 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.248 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -601.679401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121876 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.001 local terms energy: -160.735978 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -577.493172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941733 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.006 local terms energy: -155.291464 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -47.189 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -578.882455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259260 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -156.320781 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -565.120053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.120053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.445508 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.142 local terms energy: -142.602386 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.703 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -571.158064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.158064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278426 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.001 local terms energy: -148.909734 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -564.176853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691361 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.002 local terms energy: -150.280709 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -554.173998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.400096 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.002 local terms energy: -133.055881 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -511.231374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.688964 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.706 local terms energy: -142.243584 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -495.236005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.236005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.807784 (E_RNA) where: Base-Base interactions energy: -369.703 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.854 local terms energy: -131.251502 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -602.954669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291521 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.007 local terms energy: -165.618443 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -47.682 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -600.707855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.707855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151894 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.001 local terms energy: -169.399416 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -597.102738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.402173 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -161.614119 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -576.485524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.485524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847008 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.022 local terms energy: -145.752379 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -568.129308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293304 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.003 local terms energy: -149.228274 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -568.506176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.506176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819935 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.156 local terms energy: -149.810109 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -567.971779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.971779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438553 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -157.743 Base-Backbone interact. energy: 0.268 local terms energy: -156.109826 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.136 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: 192 Temperature: 1.250000 Total energy: -550.668765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112957 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.001 local terms energy: -140.773152 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -503.983989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.983989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918045 (E_RNA) where: Base-Base interactions energy: -382.592 where: short stacking energy: -139.017 Base-Backbone interact. energy: 7.561 local terms energy: -130.084395 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -492.855511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.855511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.041125 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -131.721 Base-Backbone interact. energy: 3.662 local terms energy: -136.825174 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 4.186 (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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.770810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.770810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074985 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.043 local terms energy: -168.632556 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -50.966 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -604.389899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.389899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.443443 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.001 local terms energy: -165.094444 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -593.650448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143776 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.001 local terms energy: -155.654629 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.298427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547179 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.002 local terms energy: -152.378873 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -571.743221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.871729 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.002 local terms energy: -147.263752 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -46.890 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -576.672441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840897 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.002 local terms energy: -155.898612 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -563.334694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852881 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.003 local terms energy: -148.242799 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -562.696819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020811 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.284 local terms energy: -149.631651 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -502.831147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.830230 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -143.976 Base-Backbone interact. energy: 3.580 local terms energy: -125.095422 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -482.547559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.547559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703696 (E_RNA) where: Base-Base interactions energy: -359.898 where: short stacking energy: -137.211 Base-Backbone interact. energy: 0.319 local terms energy: -129.123848 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -601.512832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727736 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.010 local terms energy: -164.402217 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -594.576702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882970 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.004 local terms energy: -163.966709 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -588.963911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.963911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086642 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.013 local terms energy: -158.161259 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.123 (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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.877589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983442 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.253 local terms energy: -156.939937 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -50.587 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: 194 Temperature: 1.100000 Total energy: -591.259615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.478519 (E_RNA) where: Base-Base interactions energy: -431.484 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.002 local terms energy: -159.993183 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -569.083507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.580421 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.156 local terms energy: -152.481806 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -566.369969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.584587 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.000 local terms energy: -151.800484 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -562.099545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836969 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.001 local terms energy: -146.668421 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -476.204189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.204189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.053991 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -138.194 Base-Backbone interact. energy: 4.165 local terms energy: -119.434805 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -459.957305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.957305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.932720 (E_RNA) where: Base-Base interactions energy: -336.424 where: short stacking energy: -124.206 Base-Backbone interact. energy: 1.375 local terms energy: -127.883736 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -604.196132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351788 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.811589 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -599.639544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654943 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.002 local terms energy: -168.151155 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -583.409753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.409753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710142 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.014 local terms energy: -156.149149 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.565 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -584.287890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492938 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.002 local terms energy: -155.848824 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.349 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -590.225914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663037 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.042 local terms energy: -166.656700 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -52.045 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -577.572667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.733266 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.001 local terms energy: -156.071630 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -558.144874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690986 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.002 local terms energy: -156.068526 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.734 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: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -567.046489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321268 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.002 local terms energy: -149.961531 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -500.751161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.673923 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.229 local terms energy: -131.320260 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -473.654638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.654638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.297901 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -131.331 Base-Backbone interact. energy: 0.800 local terms energy: -128.198977 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -612.540313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.540313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.809069 (E_RNA) where: Base-Base interactions energy: -445.331 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.001 local terms energy: -167.477407 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -52.085 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -596.839850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165027 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.000 local terms energy: -161.495024 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -593.742594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986303 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.010 local terms energy: -161.686850 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -578.847980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.847980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312554 (E_RNA) where: Base-Base interactions energy: -422.959 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.002 local terms energy: -156.351515 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.026 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -582.037402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.061069 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.002 local terms energy: -155.886214 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -563.949331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179883 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.001 local terms energy: -147.169418 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -547.613586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721168 (E_RNA) where: Base-Base interactions energy: -406.309 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.011 local terms energy: -141.400416 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.631 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: 196 Temperature: 1.250000 Total energy: -546.751606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379919 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.002 local terms energy: -140.936635 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -483.475193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.475193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163712 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -131.888 Base-Backbone interact. energy: 1.391 local terms energy: -122.828366 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.353 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -467.937530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.937530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.907744 (E_RNA) where: Base-Base interactions energy: -339.376 where: short stacking energy: -121.200 Base-Backbone interact. energy: -1.511 local terms energy: -129.019974 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.931667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070273 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.001 local terms energy: -168.240455 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -602.174404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316023 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.000 local terms energy: -170.442988 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -579.332190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747599 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.169 local terms energy: -158.025863 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.519 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -588.202266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311958 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -164.592 Base-Backbone interact. energy: 0.730 local terms energy: -163.122615 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -584.408785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.408785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644034 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.002 local terms energy: -163.730118 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.919 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -567.941981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298821 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.043 local terms energy: -157.772279 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.082 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -553.933416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065334 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.004 local terms energy: -139.281041 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -555.442808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.442808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035243 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.002 local terms energy: -141.241806 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -477.346982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.346982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.130006 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -135.466 Base-Backbone interact. energy: 2.317 local terms energy: -105.577818 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -9.227 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -465.291643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.291643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.360196 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -130.383 Base-Backbone interact. energy: -0.391 local terms energy: -104.242916 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.238207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386121 (E_RNA) where: Base-Base interactions energy: -442.144 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.238 local terms energy: -165.004056 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -594.590520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.590520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761490 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.243 local terms energy: -157.273027 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.531968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805698 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -164.827 Base-Backbone interact. energy: 1.115 local terms energy: -162.825217 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -52.660 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: 198 Temperature: 1.050000 Total energy: -570.798215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.798215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918166 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.012 local terms energy: -149.711914 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.157 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -574.964520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183354 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.042 local terms energy: -153.897219 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -576.046367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.046367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262648 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.001 local terms energy: -152.316860 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -560.676126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029046 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.001 local terms energy: -139.464838 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -551.867954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317180 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.002 local terms energy: -148.014334 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -474.545407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.545407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.423934 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -133.906 Base-Backbone interact. energy: -1.266 local terms energy: -122.601007 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -37.267 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -475.762777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.345344 (E_RNA) where: Base-Base interactions energy: -369.110 where: short stacking energy: -128.107 Base-Backbone interact. energy: 2.582 local terms energy: -109.817568 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -32.566 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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -601.284398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.587628 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.594 local terms energy: -167.799377 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.084594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238666 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.000 local terms energy: -168.124265 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -587.493534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575257 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -152.628600 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -586.965951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124851 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.005 local terms energy: -159.406657 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.830 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: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -570.801469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333383 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.007 local terms energy: -153.315321 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -573.919576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.919576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.976818 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.002 local terms energy: -147.436461 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -562.626185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278847 (E_RNA) where: Base-Base interactions energy: -411.763 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.001 local terms energy: -151.515097 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.386 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -546.328822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484724 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.043 local terms energy: -145.420588 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -468.568651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.568651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173283 (E_RNA) where: Base-Base interactions energy: -349.534 where: short stacking energy: -127.137 Base-Backbone interact. energy: -0.340 local terms energy: -126.823542 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -494.088542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.088542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.859613 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.292 local terms energy: -123.679157 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -605.793232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934864 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.002 local terms energy: -166.618119 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -50.394 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -592.534326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173759 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.002 local terms energy: -160.959945 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -599.553996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.553996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014853 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.004 local terms energy: -163.885096 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.604 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: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -578.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900725 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.000 local terms energy: -158.852385 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -577.239698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570834 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.001 local terms energy: -150.245174 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.035 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: 200 Temperature: 1.150000 Total energy: -571.700896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.700896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125634 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.002 local terms energy: -152.865135 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -566.182884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242039 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.001 local terms energy: -145.535011 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.596 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -559.960427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.960427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.379167 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.002 local terms energy: -146.547761 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.076 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -484.453047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.453047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.104386 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -132.962 Base-Backbone interact. energy: 1.088 local terms energy: -137.962381 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -470.631416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.855485 (E_RNA) where: Base-Base interactions energy: -366.004 where: short stacking energy: -134.628 Base-Backbone interact. energy: 5.715 local terms energy: -111.567060 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -37.190 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.887941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.887941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085099 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.002 local terms energy: -167.244623 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -598.446178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679094 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.000 local terms energy: -155.678862 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -585.882403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067877 (E_RNA) where: Base-Base interactions energy: -432.110 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.001 local terms energy: -154.302239 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -580.880401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.333346 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.003 local terms energy: -158.713255 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -574.317874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451283 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.004 local terms energy: -159.649937 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -559.538571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176118 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.006 local terms energy: -150.022229 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -570.947598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352768 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.003 local terms energy: -151.775019 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -50.972 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -560.384776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.384776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781415 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.005 local terms energy: -157.998842 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.952 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: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -516.974871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.974871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.486119 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -146.342 Base-Backbone interact. energy: -1.010 local terms energy: -133.028647 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -481.947036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.315366 (E_RNA) where: Base-Base interactions energy: -363.940 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.134 local terms energy: -121.241210 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 3.368 (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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.402417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601337 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.003 local terms energy: -167.254678 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -605.974168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172595 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.142 local terms energy: -168.083361 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -581.635661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894280 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.001 local terms energy: -148.941300 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -48.897 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.440926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622239 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.002 local terms energy: -155.865742 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -583.664989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085820 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.282 local terms energy: -150.522302 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.400 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -562.509680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766032 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.003 local terms energy: -149.865942 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -568.023323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.328092 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.041 local terms energy: -144.041357 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -559.164147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392819 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.008 local terms energy: -144.178097 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -474.060103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.817536 (E_RNA) where: Base-Base interactions energy: -335.344 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.145 local terms energy: -144.328207 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 5.757 (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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -477.799348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.799348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.070835 (E_RNA) where: Base-Base interactions energy: -347.510 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.127 local terms energy: -132.433536 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -598.123627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.123627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396597 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.001 local terms energy: -158.168847 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -589.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639300 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.000 local terms energy: -154.349703 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.406 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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -590.509216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.738707 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.010 local terms energy: -154.554257 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -586.510093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653908 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.007 local terms energy: -163.367276 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -47.937 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -583.385636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594429 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -149.295361 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -565.108033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.209155 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.004 local terms energy: -156.703831 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -562.773255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.182149 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.402 local terms energy: -154.232560 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -558.244461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.244461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835244 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.245 local terms energy: -141.007873 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -480.789895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.789895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.677210 (E_RNA) where: Base-Base interactions energy: -357.592 where: short stacking energy: -132.728 Base-Backbone interact. energy: 0.053 local terms energy: -124.138456 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -478.710414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.430459 (E_RNA) where: Base-Base interactions energy: -360.735 where: short stacking energy: -128.935 Base-Backbone interact. energy: -1.650 local terms energy: -122.045409 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -604.781326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.781326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945915 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.001 local terms energy: -171.199608 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -590.649700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057572 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.211 local terms energy: -163.162082 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.715785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.715785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787265 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.001 local terms energy: -160.635805 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -591.472419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036062 (E_RNA) where: Base-Base interactions energy: -441.552 where: short stacking energy: -174.288 Base-Backbone interact. energy: -0.012 local terms energy: -150.471560 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -569.032785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182157 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -166.096 Base-Backbone interact. energy: 0.160 local terms energy: -142.737472 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -567.927078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.429016 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.012 local terms energy: -152.467658 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.689 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -565.088559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.327046 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.002 local terms energy: -144.972719 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -50.277 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -566.046671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.046671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432765 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.214 local terms energy: -152.577099 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -51.511 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: 204 Temperature: 1.300000 Total energy: -482.580660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.580660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.802533 (E_RNA) where: Base-Base interactions energy: -354.730 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.672 local terms energy: -130.400852 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -36.491 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -477.537110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.537110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893448 (E_RNA) where: Base-Base interactions energy: -358.231 where: short stacking energy: -137.147 Base-Backbone interact. energy: 0.200 local terms energy: -120.862025 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -597.962795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200821 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.001 local terms energy: -162.060211 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -593.033413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.033413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198582 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.004 local terms energy: -161.058928 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.063 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: 205 Temperature: 1.000000 Total energy: -595.457635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747348 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.175 local terms energy: -164.229948 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.059 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -583.866683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379413 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.001 local terms energy: -155.048044 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -581.633320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743684 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.002 local terms energy: -142.683602 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -561.644439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157828 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.001 local terms energy: -142.416943 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -46.648 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -565.301838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.876152 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.157 local terms energy: -147.510017 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.188 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -566.919465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.919465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.265319 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.168 local terms energy: -159.102016 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.292 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: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -485.595974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.595974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.694253 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -138.275 Base-Backbone interact. energy: 0.450 local terms energy: -123.983522 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -484.352391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.611744 (E_RNA) where: Base-Base interactions energy: -372.070 where: short stacking energy: -134.742 Base-Backbone interact. energy: 1.536 local terms energy: -115.078232 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.186567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.186567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.717896 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.000 local terms energy: -167.557490 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.725 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: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -591.309982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552872 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.001 local terms energy: -160.871951 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.210 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -600.590097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647200 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.001 local terms energy: -161.761538 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -580.025706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323139 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.004 local terms energy: -164.083332 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -564.445126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743753 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.124 local terms energy: -143.936937 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -570.254929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.531940 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.002 local terms energy: -150.579832 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.373 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -560.064779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.064779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809424 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -160.280 Base-Backbone interact. energy: 0.723 local terms energy: -146.635437 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -564.429655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344383 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -159.286 Base-Backbone interact. energy: 0.450 local terms energy: -155.412406 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -474.748236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.748236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.746550 (E_RNA) where: Base-Base interactions energy: -357.819 where: short stacking energy: -132.032 Base-Backbone interact. energy: 0.090 local terms energy: -119.018130 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -488.212453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.212453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.779078 (E_RNA) where: Base-Base interactions energy: -374.691 where: short stacking energy: -139.847 Base-Backbone interact. energy: 4.219 local terms energy: -118.740202 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -607.085690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.085690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.501653 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.001 local terms energy: -163.419917 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -596.838247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090984 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.239 local terms energy: -161.256442 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.421 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -580.523945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848716 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -152.726760 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.685 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -570.719786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353024 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.004 local terms energy: -148.649804 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -49.113 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -583.203026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567001 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.007 local terms energy: -154.082625 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -51.003 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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -574.406884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.406884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806906 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.075 local terms energy: -158.858433 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -572.772300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118931 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.000 local terms energy: -151.953696 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -50.100 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -564.719611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971746 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.001 local terms energy: -153.456605 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -490.746756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.746756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.331646 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -136.370 Base-Backbone interact. energy: -0.495 local terms energy: -126.487100 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -490.435121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.435121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.180951 (E_RNA) where: Base-Base interactions energy: -361.617 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.557 local terms energy: -129.006554 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -604.709772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.709772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.478300 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.007 local terms energy: -166.961632 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.813 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -599.571057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893000 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.008 local terms energy: -158.318756 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -595.242788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.242788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370190 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.008 local terms energy: -164.713549 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.574 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -580.249838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470272 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.125 local terms energy: -147.669498 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.515 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -578.202496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457509 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -162.815 Base-Backbone interact. energy: 2.215 local terms energy: -160.588749 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.107 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -580.646680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778661 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.060 local terms energy: -153.734488 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -47.596 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -564.336849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.931862 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.003 local terms energy: -152.642996 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -555.665910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021635 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.002 local terms energy: -148.897987 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -483.996691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.996691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.291407 (E_RNA) where: Base-Base interactions energy: -360.220 where: short stacking energy: -133.469 Base-Backbone interact. energy: -2.204 local terms energy: -123.867408 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -41.425 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -469.869104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.869104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.070041 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -127.091 Base-Backbone interact. energy: 1.835 local terms energy: -129.164268 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -605.605182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.605182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.984003 (E_RNA) where: Base-Base interactions energy: -439.391 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -166.592237 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -52.980 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -596.492594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769527 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.002 local terms energy: -170.913552 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -601.387554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804007 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -170.309 Base-Backbone interact. energy: 0.247 local terms energy: -165.150403 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.911933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343141 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -168.883 Base-Backbone interact. energy: 1.169 local terms energy: -158.322086 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -577.364820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.364820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425772 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.042 local terms energy: -152.165817 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -569.230601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.230601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.636502 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.003 local terms energy: -144.763861 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -561.610069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.610069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.059326 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.003 local terms energy: -141.962747 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -564.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344048 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.001 local terms energy: -148.547460 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -479.836361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.836361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.283202 (E_RNA) where: Base-Base interactions energy: -360.226 where: short stacking energy: -136.026 Base-Backbone interact. energy: 0.199 local terms energy: -123.255818 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -483.584082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.042653 (E_RNA) where: Base-Base interactions energy: -343.746 where: short stacking energy: -129.251 Base-Backbone interact. energy: -1.175 local terms energy: -141.121404 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -38.990 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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -599.061871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129927 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.001 local terms energy: -161.566115 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -607.032842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.032842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.112483 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.001 local terms energy: -165.947577 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -590.556217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.673718 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.416 local terms energy: -149.857398 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.809 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -594.041846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.083648 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -163.964086 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.320 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -572.846900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.846900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391897 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.002 local terms energy: -148.268189 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -573.055507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.055507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390853 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.003 local terms energy: -147.529115 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -47.721 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -550.712822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850930 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -151.515 Base-Backbone interact. energy: 0.176 local terms energy: -142.525336 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -554.970049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371018 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.001 local terms energy: -147.527967 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -489.335508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.335508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.149023 (E_RNA) where: Base-Base interactions energy: -360.343 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.418 local terms energy: -131.387720 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -490.211461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.211461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.521991 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -132.684 Base-Backbone interact. energy: -0.951 local terms energy: -127.095698 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -610.749997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.095265 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.002 local terms energy: -170.198397 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -51.322 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: 211 Temperature: 0.950000 Total energy: -605.160963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.629565 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.122 local terms energy: -166.857660 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -595.527827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.527827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910403 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.001 local terms energy: -163.841454 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -581.361870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.361870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615098 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.001 local terms energy: -148.839059 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -580.517783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.696654 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.002 local terms energy: -159.194782 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -577.883559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.883559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956927 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.001 local terms energy: -154.408105 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.704 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -564.962036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.962036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263908 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -157.723 Base-Backbone interact. energy: 0.637 local terms energy: -153.979591 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -551.187981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.500380 (E_RNA) where: Base-Base interactions energy: -409.394 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.243 local terms energy: -141.863652 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -44.627 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -493.169035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.431832 (E_RNA) where: Base-Base interactions energy: -352.856 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.112 local terms energy: -142.463915 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -495.147420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819989 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.472 local terms energy: -134.157622 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -598.915782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.915782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.221696 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.001 local terms energy: -166.873447 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -596.866889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.866889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272720 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -167.204036 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.529 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -590.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.914181 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.001 local terms energy: -150.271617 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.300 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -587.099628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196940 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.244 local terms energy: -155.891312 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.768 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.429552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498953 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.281 local terms energy: -149.630829 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.589 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -568.574957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921406 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.001 local terms energy: -144.772250 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -547.614614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571221 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.013 local terms energy: -144.970893 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -48.595 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -562.558896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.558896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194295 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -160.977 Base-Backbone interact. energy: 1.076 local terms energy: -146.116248 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -472.820769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.820769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.114153 (E_RNA) where: Base-Base interactions energy: -359.486 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.655 local terms energy: -115.972785 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -33.340 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -467.829260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.829260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.055439 (E_RNA) where: Base-Base interactions energy: -362.920 where: short stacking energy: -135.115 Base-Backbone interact. energy: 0.581 local terms energy: -112.716856 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.355660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563609 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.001 local terms energy: -161.446169 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -589.495073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682018 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.281 local terms energy: -151.312926 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -591.981077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314468 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.042 local terms energy: -161.608863 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -593.735830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387802 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.289 local terms energy: -167.588359 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -574.051988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.400398 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.003 local terms energy: -156.067769 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -572.942958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169236 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.001 local terms energy: -143.720644 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -569.661673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949789 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.001 local terms energy: -142.655638 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -561.233093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.233093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847961 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.006 local terms energy: -148.573917 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -496.620055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.620055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.389308 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -145.432 Base-Backbone interact. energy: 2.256 local terms energy: -130.220989 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -40.304 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -473.947533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.947533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.260428 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.336 local terms energy: -138.966899 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -606.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016000 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.000 local terms energy: -160.753397 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -595.441272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706438 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.000 local terms energy: -160.119125 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.698 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -584.440970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665031 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.591845 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.313713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.313713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661411 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.006 local terms energy: -166.171494 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.212 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -580.371015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.546134 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.001 local terms energy: -149.296455 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -566.018855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826232 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.001 local terms energy: -155.401617 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -578.691306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.691306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.112060 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.002 local terms energy: -156.964015 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.273 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -557.693398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614114 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.001 local terms energy: -142.387117 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.921 (S_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: 214 Temperature: 1.300000 Total energy: -480.803062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.803062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.603311 (E_RNA) where: Base-Base interactions energy: -354.940 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.283 local terms energy: -127.380637 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -485.866205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.866205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.696979 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -141.760 Base-Backbone interact. energy: -1.124 local terms energy: -131.323038 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -603.428070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576661 (E_RNA) where: Base-Base interactions energy: -433.996 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.011 local terms energy: -169.569264 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -50.497 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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -596.738178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.846278 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.000 local terms energy: -164.592356 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.984 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -590.975189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092143 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -155.212912 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.159 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -579.942445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.207700 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.001 local terms energy: -148.526789 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -583.155503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557851 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.287 local terms energy: -165.112463 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -560.012778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.012778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349509 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.137 local terms energy: -145.991338 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -566.592366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.592366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374219 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.004 local terms energy: -153.719125 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -545.509113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.509113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973696 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.005 local terms energy: -141.552472 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -499.971090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.971090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.647987 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -136.181 Base-Backbone interact. energy: 1.974 local terms energy: -132.894614 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -465.663102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.663102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.166161 (E_RNA) where: Base-Base interactions energy: -353.779 where: short stacking energy: -134.703 Base-Backbone interact. energy: 0.549 local terms energy: -118.935449 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -37.240 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: 216 Temperature: 0.900000 Total energy: -602.199812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.475544 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.124 local terms energy: -168.592592 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -596.467716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.467716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927525 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.001 local terms energy: -160.151818 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -588.201612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.201612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326558 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.001 local terms energy: -158.326642 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -47.859 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: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -584.324588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494588 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.002 local terms energy: -153.955168 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.768 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -570.591423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.591423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768202 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -159.459 Base-Backbone interact. energy: 1.235 local terms energy: -149.547824 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -581.337621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672931 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.008 local terms energy: -147.710389 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.349 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -567.859639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.859639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083083 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.002 local terms energy: -146.374118 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -565.829193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.829193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048181 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.001 local terms energy: -139.145885 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -47.766 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -482.706870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.706870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.249874 (E_RNA) where: Base-Base interactions energy: -363.338 where: short stacking energy: -131.418 Base-Backbone interact. energy: 0.914 local terms energy: -122.944567 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -474.870466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.870466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.265341 (E_RNA) where: Base-Base interactions energy: -354.766 where: short stacking energy: -133.633 Base-Backbone interact. energy: 0.391 local terms energy: -121.890059 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -599.857466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104237 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.122 local terms energy: -158.762070 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.670 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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -607.389242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694059 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.001 local terms energy: -166.381035 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -587.420454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785806 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.001 local terms energy: -166.252380 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -47.627 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: 217 Temperature: 1.050000 Total energy: -578.055984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108802 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.001 local terms energy: -157.003782 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.053 (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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -579.022204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270543 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -143.894371 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -564.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546598 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.038 local terms energy: -147.824686 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.777 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -562.713172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079096 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.000 local terms energy: -161.009892 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -494.075128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.075128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.914055 (E_RNA) where: Base-Base interactions energy: -367.306 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.339 local terms energy: -129.269360 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -551.439666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.439666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006018 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.003 local terms energy: -141.200792 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.011 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: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -482.688890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.011698 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -137.167 Base-Backbone interact. energy: 0.143 local terms energy: -121.975169 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -36.458 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -596.051938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.226596 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.002 local terms energy: -155.775366 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.671 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: 218 Temperature: 0.950000 Total energy: -595.987513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143333 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.041 local terms energy: -159.436155 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -592.875720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000909 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.004 local terms energy: -162.474273 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -49.584 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -587.548937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924701 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.002 local terms energy: -157.442782 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -586.323054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.323054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447938 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.007 local terms energy: -165.277762 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -565.103154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.442735 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.197 local terms energy: -140.709722 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.872 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: 218 Temperature: 1.200000 Total energy: -554.280366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.280366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448813 (E_RNA) where: Base-Base interactions energy: -411.607 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.002 local terms energy: -144.444737 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -495.711920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.711920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886147 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -135.934 Base-Backbone interact. energy: -1.136 local terms energy: -116.301855 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -38.149 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -556.363208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704954 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.002 local terms energy: -142.864959 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -482.471903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.511158 (E_RNA) where: Base-Base interactions energy: -355.057 where: short stacking energy: -129.805 Base-Backbone interact. energy: 0.267 local terms energy: -132.720972 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -596.671232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.671232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872969 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.001 local terms energy: -161.217968 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.986 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -593.627326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086558 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.002 local terms energy: -157.886621 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -600.272938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481434 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.002 local terms energy: -167.867840 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -51.562 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: 219 Temperature: 1.050000 Total energy: -584.150569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489804 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.006 local terms energy: -154.508942 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -590.079915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326876 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.001 local terms energy: -160.973519 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -563.332560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.922938 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.486 local terms energy: -145.341518 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -564.322438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872886 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.491 local terms energy: -137.842856 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -564.678839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219996 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.289 local terms energy: -141.892856 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -483.794818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.794818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386344 (E_RNA) where: Base-Base interactions energy: -353.083 where: short stacking energy: -124.869 Base-Backbone interact. energy: -0.112 local terms energy: -134.591004 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -478.128767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.128767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.028411 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -131.368 Base-Backbone interact. energy: 0.050 local terms energy: -117.896950 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -605.639857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880069 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.000 local terms energy: -167.953673 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.016937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245864 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.001 local terms energy: -162.368133 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.213 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -597.946213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051970 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.008 local terms energy: -168.166283 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -588.129126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.129126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292653 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.004 local terms energy: -154.228480 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -567.617286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.617286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865043 (E_RNA) where: Base-Base interactions energy: -420.115 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.005 local terms energy: -147.944598 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -579.473401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975435 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.156 local terms energy: -157.134464 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.896 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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -559.111014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.428038 (E_RNA) where: Base-Base interactions energy: -415.286 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.280 local terms energy: -143.862579 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -47.277 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -547.346109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892511 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.002 local terms energy: -145.593150 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -478.054569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.054569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.388695 (E_RNA) where: Base-Base interactions energy: -365.679 where: short stacking energy: -124.552 Base-Backbone interact. energy: -1.778 local terms energy: -112.931573 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -479.697819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.697819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.237013 (E_RNA) where: Base-Base interactions energy: -359.547 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.416 local terms energy: -122.273492 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -610.228232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.228232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.374372 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.289 local terms energy: -171.852895 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -598.639060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937305 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.123 local terms energy: -166.522269 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -52.251 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -590.819135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978143 (E_RNA) where: Base-Base interactions energy: -436.830 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.003 local terms energy: -154.144991 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.024703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.024703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109011 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.001 local terms energy: -148.693972 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -565.877537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378607 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.008 local terms energy: -145.918075 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.795 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -585.481118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.481118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201298 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.375 local terms energy: -156.137867 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -576.330724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.616808 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.488818 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -547.101265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720957 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.124 local terms energy: -133.983296 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -468.328358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.328358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.845217 (E_RNA) where: Base-Base interactions energy: -350.692 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.149 local terms energy: -120.004263 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -462.785333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.785333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.376370 (E_RNA) where: Base-Base interactions energy: -342.818 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.326 local terms energy: -121.625655 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.393840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.871548 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.000 local terms energy: -169.623602 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.476 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.364368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769254 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.001 local terms energy: -163.951686 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -591.443651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709397 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.169 local terms energy: -156.524287 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.815 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -589.905463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.905463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097457 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.576 local terms energy: -162.082029 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.343 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: 222 Temperature: 1.100000 Total energy: -587.287088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561926 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.004 local terms energy: -163.807105 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -568.587427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.029172 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.001 local terms energy: -143.080838 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -560.404035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835238 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.002 local terms energy: -148.555316 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.090 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -566.783724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636141 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.628 local terms energy: -147.826036 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -474.322921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.322921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.706854 (E_RNA) where: Base-Base interactions energy: -358.990 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.617 local terms energy: -119.099874 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -464.570241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.570241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.875195 (E_RNA) where: Base-Base interactions energy: -362.725 where: short stacking energy: -136.094 Base-Backbone interact. energy: 1.585 local terms energy: -114.734722 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -607.699940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.699940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053585 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.000 local terms energy: -165.420210 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -595.426812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.426812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759331 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.001 local terms energy: -157.496849 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.110427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402158 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.001 local terms energy: -163.640655 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.917 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: 223 Temperature: 1.050000 Total energy: -576.039036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.350316 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.124 local terms energy: -151.478556 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -587.611384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.940642 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.018 local terms energy: -166.210172 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -580.529489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.639188 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.041 local terms energy: -156.017659 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -48.136 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -548.936737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.936737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197508 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.001 local terms energy: -136.662156 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -570.609234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.323673 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.000 local terms energy: -160.768967 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -505.794644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.794644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741933 (E_RNA) where: Base-Base interactions energy: -376.279 where: short stacking energy: -136.670 Base-Backbone interact. energy: -1.620 local terms energy: -128.985290 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -469.231449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.231449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102242 (E_RNA) where: Base-Base interactions energy: -340.826 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.689 local terms energy: -131.586672 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -605.519148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707754 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.001 local terms energy: -168.750653 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.319232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365069 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.000 local terms energy: -165.736328 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -592.181954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.181954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.414304 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.393224 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.209 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -595.475976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095386 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.086697 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.415 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: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -580.639132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928108 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.011 local terms energy: -154.886966 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.782 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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -562.920882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.406441 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.002 local terms energy: -149.658695 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -559.373026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.373026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561284 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -139.970460 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -554.807615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.807615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133332 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.125 local terms energy: -140.985695 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -48.141 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -450.385763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.385763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.340734 (E_RNA) where: Base-Base interactions energy: -328.966 where: short stacking energy: -122.259 Base-Backbone interact. energy: 1.000 local terms energy: -127.899401 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -479.292264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.292264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.277577 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -129.851 Base-Backbone interact. energy: -1.360 local terms energy: -140.867813 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -605.235690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.235690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280222 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.004 local terms energy: -161.097346 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -595.567681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.762562 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.001 local terms energy: -165.995228 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -594.129471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.129471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227325 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.001 local terms energy: -160.535635 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -579.317285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899078 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -156.873587 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -580.847726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.847726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359526 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.002 local terms energy: -157.774830 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -570.818442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124080 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.239 local terms energy: -145.818884 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.149 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -548.593273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.593273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.416164 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.003 local terms energy: -139.508709 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -554.833540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138934 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.029 local terms energy: -147.001186 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -480.289704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.289704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.082432 (E_RNA) where: Base-Base interactions energy: -361.857 where: short stacking energy: -129.707 Base-Backbone interact. energy: 0.807 local terms energy: -121.032226 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 1.793 (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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -467.158095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.158095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.221324 (E_RNA) where: Base-Base interactions energy: -349.110 where: short stacking energy: -126.535 Base-Backbone interact. energy: -0.185 local terms energy: -120.486051 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -603.550073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790716 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.280 local terms energy: -161.604036 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -596.146224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462413 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.122 local terms energy: -161.909208 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.046 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -590.496080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632832 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.052 local terms energy: -160.229220 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -578.674932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940031 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.122 local terms energy: -148.411563 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -588.217299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435518 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.000 local terms energy: -160.611224 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -566.552607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.572667 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.002 local terms energy: -143.560157 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -571.883304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140163 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.003 local terms energy: -144.870518 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -545.073867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193187 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.003 local terms energy: -144.946899 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 1.119 (S_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: 226 Temperature: 1.300000 Total energy: -496.142703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.142703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108542 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -137.909 Base-Backbone interact. energy: 0.742 local terms energy: -123.391947 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -475.144948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.144948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.297276 (E_RNA) where: Base-Base interactions energy: -349.969 where: short stacking energy: -131.705 Base-Backbone interact. energy: 0.148 local terms energy: -129.476405 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 4.152 (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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.134193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261982 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.002 local terms energy: -164.450093 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.724 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -601.822365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011679 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.000 local terms energy: -167.518188 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -599.094145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209722 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.001 local terms energy: -169.277050 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -590.490080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.725029 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.239 local terms energy: -158.075347 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -577.728027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364219 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.001 local terms energy: -153.420522 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.534 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -568.631232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.631232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069112 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.004 local terms energy: -150.445256 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -576.733156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.001883 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.000 local terms energy: -145.792258 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -556.524573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.836508 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.292 local terms energy: -152.791723 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.122 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: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -490.378330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.378330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.751510 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.106 local terms energy: -136.010188 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -493.341302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.341302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.826040 (E_RNA) where: Base-Base interactions energy: -364.882 where: short stacking energy: -132.642 Base-Backbone interact. energy: 2.087 local terms energy: -132.030924 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.142763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.142763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.254343 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.000 local terms energy: -164.714408 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.510 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -596.355312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.803667 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.631 local terms energy: -165.903188 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -594.558972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.558972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923550 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.000 local terms energy: -173.216109 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -591.995059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.288885 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.001 local terms energy: -159.618219 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.433 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -587.681695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024362 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.030 local terms energy: -156.673531 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -47.831 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -560.366960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.366960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.490731 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.001 local terms energy: -150.345069 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.721 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -561.301244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473239 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.003 local terms energy: -145.010322 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -561.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.734968 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.002 local terms energy: -139.767409 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.596 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -488.914335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.528024 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -142.990 Base-Backbone interact. energy: -1.280 local terms energy: -118.169366 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -472.401972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.203729 (E_RNA) where: Base-Base interactions energy: -355.729 where: short stacking energy: -125.981 Base-Backbone interact. energy: 0.046 local terms energy: -118.437305 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -607.323170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367339 (E_RNA) where: Base-Base interactions energy: -442.016 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.001 local terms energy: -165.863717 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.016296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.016296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152067 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -157.339023 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -590.038043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.038043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138740 (E_RNA) where: Base-Base interactions energy: -422.124 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.001 local terms energy: -168.013884 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -585.669376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063554 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.004 local terms energy: -161.368305 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -579.433659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.433659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860076 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.582 local terms energy: -161.786893 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -48.696 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -569.984598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284730 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.071 local terms energy: -157.010219 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -568.208986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.208986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560175 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.311 local terms energy: -148.016460 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -567.772563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082123 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.002 local terms energy: -154.426651 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -469.174170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.174170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.622108 (E_RNA) where: Base-Base interactions energy: -343.361 where: short stacking energy: -129.344 Base-Backbone interact. energy: -1.351 local terms energy: -127.909926 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -461.623427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.623427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.246186 (E_RNA) where: Base-Base interactions energy: -355.781 where: short stacking energy: -134.251 Base-Backbone interact. energy: 1.112 local terms energy: -108.577451 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -599.481958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.547343 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.019 local terms energy: -159.505973 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.949 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -599.781242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.781242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202696 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.001 local terms energy: -168.771215 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -52.352 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -584.275826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440535 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.141 local terms energy: -158.054542 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -50.344 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -590.073633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.252988 (E_RNA) where: Base-Base interactions energy: -420.026 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.001 local terms energy: -170.225830 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -588.583963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.969131 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.662247 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.464972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.464972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.912533 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.004 local terms energy: -147.742436 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -46.726 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -567.129750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.129750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294034 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.001 local terms energy: -150.650674 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -546.901557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.901557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.079281 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.001 local terms energy: -141.086412 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -483.549921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.549921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.909645 (E_RNA) where: Base-Base interactions energy: -355.361 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.585 local terms energy: -128.963628 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -450.706829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.333564 (E_RNA) where: Base-Base interactions energy: -334.982 where: short stacking energy: -126.908 Base-Backbone interact. energy: -0.608 local terms energy: -118.743720 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 3.627 (S_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: 231 Temperature: 0.900000 Total energy: -600.770773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.899788 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.979182 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -595.794878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138112 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -170.804 Base-Backbone interact. energy: 0.150 local terms energy: -157.592180 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -588.556138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720078 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.001 local terms energy: -156.027163 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -589.377369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.589658 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.001 local terms energy: -155.699627 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.160 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -571.799727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374510 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.004 local terms energy: -155.584024 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -572.372870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705857 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.005 local terms energy: -147.649272 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -571.122880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299280 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.122 local terms energy: -143.967945 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.918 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: 231 Temperature: 1.250000 Total energy: -549.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587780 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.043 local terms energy: -145.855607 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.236 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -490.515525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.515525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812066 (E_RNA) where: Base-Base interactions energy: -360.475 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.314 local terms energy: -134.023144 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 4.297 (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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -451.912343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.912343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.474937 (E_RNA) where: Base-Base interactions energy: -324.711 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.472 local terms energy: -130.291564 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -606.171340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545312 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.004 local terms energy: -172.695418 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -599.103989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500330 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.000 local terms energy: -160.114274 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -594.191310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589829 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.041 local terms energy: -162.310978 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.497 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -592.190142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600627 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.043 local terms energy: -158.749392 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -581.535020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955472 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.015 local terms energy: -156.339324 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.596 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -564.526653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.526653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856647 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.001 local terms energy: -141.014220 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -570.001652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311091 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -153.649512 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -47.336 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -551.188193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776167 (E_RNA) where: Base-Base interactions energy: -408.809 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.006 local terms energy: -142.961267 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -483.239651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.736723 (E_RNA) where: Base-Base interactions energy: -355.776 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.614 local terms energy: -129.345886 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -463.546850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.546850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.110692 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -137.910 Base-Backbone interact. energy: -1.336 local terms energy: -103.581266 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.174 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.192459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.192459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.265084 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.000 local terms energy: -169.263180 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -50.085 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -603.659996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857160 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -163.338855 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.190962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.190962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226030 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.001 local terms energy: -158.364606 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -595.746457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.746457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935286 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.005 local terms energy: -156.633847 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -52.642 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -576.546800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.546800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816768 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -158.159 Base-Backbone interact. energy: 0.021 local terms energy: -162.663125 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.399 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -564.293028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.293028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896827 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.186 local terms energy: -146.459409 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -560.964444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.243889 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.007 local terms energy: -155.410666 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -46.868 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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -554.699308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790851 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.003 local terms energy: -136.094768 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.028 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -485.945580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.280220 (E_RNA) where: Base-Base interactions energy: -361.657 where: short stacking energy: -143.780 Base-Backbone interact. energy: 2.813 local terms energy: -128.544780 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -473.255287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.582072 (E_RNA) where: Base-Base interactions energy: -351.390 where: short stacking energy: -131.067 Base-Backbone interact. energy: 0.276 local terms energy: -128.467865 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -601.243388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.243388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.366371 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.392729 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.746 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -599.183866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721559 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.001 local terms energy: -157.114245 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.286 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -592.728296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.013427 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.000 local terms energy: -163.814129 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -585.636443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.636443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373039 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.124 local terms energy: -161.244002 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.120 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -569.798780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647919 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.021 local terms energy: -148.708843 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -51.107 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -573.478988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.627953 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.001 local terms energy: -144.326101 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -46.520 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -558.302968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527340 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.003 local terms energy: -139.524937 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -48.608 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -555.818818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.818818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934277 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.007 local terms energy: -132.438615 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -488.141037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.141037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.240469 (E_RNA) where: Base-Base interactions energy: -345.196 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.489 local terms energy: -143.555328 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -482.061307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.955431 (E_RNA) where: Base-Base interactions energy: -358.852 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.448 local terms energy: -124.654895 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.561 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -611.033381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.033381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.235762 (E_RNA) where: Base-Base interactions energy: -446.257 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.000 local terms energy: -164.978521 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -52.709 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -603.253466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652447 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.001 local terms energy: -170.606004 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -591.576764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.576764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676951 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.023 local terms energy: -161.230773 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -585.853947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.853947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123622 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.003 local terms energy: -158.388572 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.828 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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -579.419563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753868 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.289 local terms energy: -163.476506 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -568.867489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909310 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.165 local terms energy: -151.031847 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -47.789 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -569.012131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.524438 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.001 local terms energy: -147.809517 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -48.949 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -551.511194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.511194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297321 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.577 local terms energy: -148.744260 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -474.977645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.977645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.203284 (E_RNA) where: Base-Base interactions energy: -346.378 where: short stacking energy: -130.192 Base-Backbone interact. energy: -0.996 local terms energy: -129.829044 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 2.226 (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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -467.043425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.043425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774349 (E_RNA) where: Base-Base interactions energy: -352.090 where: short stacking energy: -130.549 Base-Backbone interact. energy: 0.396 local terms energy: -120.080353 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -610.235877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.292338 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.000 local terms energy: -164.142248 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -52.190 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -595.926669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281504 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.239 local terms energy: -160.001531 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -590.693919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768096 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.001 local terms energy: -157.096446 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.249 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: 236 Temperature: 1.050000 Total energy: -579.901105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304285 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.041 local terms energy: -158.232362 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -587.729314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875148 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.000 local terms energy: -153.520282 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -563.740416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.187747 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.241 local terms energy: -148.589968 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -46.575 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -566.725106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953358 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.211 local terms energy: -158.313454 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -47.555 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -563.336541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880309 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.004 local terms energy: -150.378801 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -500.140740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.140740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.958635 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.365 local terms energy: -130.705542 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -472.485670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.485670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.271956 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.239 local terms energy: -118.231587 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 2.786 (S_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: 237 Temperature: 0.900000 Total energy: -609.115885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.115885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535939 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.001 local terms energy: -176.902720 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -52.485 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -598.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131775 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.002 local terms energy: -162.144026 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -593.004563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274958 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.002 local terms energy: -162.385594 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -583.897972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055043 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.002 local terms energy: -165.254047 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -596.254848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271461 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.014 local terms energy: -156.816989 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -566.680402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908343 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.002 local terms energy: -146.286642 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -558.556596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.556596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827709 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.044 local terms energy: -140.575611 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -552.721841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.721841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.160764 (E_RNA) where: Base-Base interactions energy: -399.810 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.002 local terms energy: -153.349112 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -492.061329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.061329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.501637 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.216 local terms energy: -118.826885 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -466.214505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.214505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.187155 (E_RNA) where: Base-Base interactions energy: -354.445 where: short stacking energy: -129.700 Base-Backbone interact. energy: 1.632 local terms energy: -117.374496 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -606.791533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.898534 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.000 local terms energy: -166.133541 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -595.163558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264343 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.004 local terms energy: -157.430066 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.420 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -592.683698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707134 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.004 local terms energy: -162.665046 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -587.734851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.734851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130144 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.001 local terms energy: -166.976574 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.784 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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -587.159180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780864 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.042 local terms energy: -158.019587 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -571.276094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419659 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.002 local terms energy: -147.648364 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.854 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -559.501306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.240452 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.011 local terms energy: -144.440060 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -569.788917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062545 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.003 local terms energy: -149.416384 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -469.434585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.434585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.954061 (E_RNA) where: Base-Base interactions energy: -344.848 where: short stacking energy: -127.303 Base-Backbone interact. energy: -0.452 local terms energy: -129.653840 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -471.912666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.912666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.141647 (E_RNA) where: Base-Base interactions energy: -342.742 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.828 local terms energy: -129.571695 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -601.999799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.999799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398348 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -165.849667 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.521 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -614.197283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.197283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.271099 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.002 local terms energy: -170.787978 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -52.838 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -587.617852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802340 (E_RNA) where: Base-Base interactions energy: -442.578 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.004 local terms energy: -145.220351 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.582 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -575.038433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.038433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152426 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.004 local terms energy: -150.206031 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -578.373302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647566 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.008 local terms energy: -160.295139 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -569.251713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469083 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.001 local terms energy: -150.873475 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -51.044 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -564.000622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.085385 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.065 local terms energy: -158.021405 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -564.021937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154974 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.008 local terms energy: -147.872276 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -468.680467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.680467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.120348 (E_RNA) where: Base-Base interactions energy: -360.273 where: short stacking energy: -129.929 Base-Backbone interact. energy: -1.581 local terms energy: -114.266326 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 7.440 (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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -465.028319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.028319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.896981 (E_RNA) where: Base-Base interactions energy: -340.216 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.080 local terms energy: -127.600524 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -593.799298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.799298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.042583 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.012 local terms energy: -161.925066 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.248 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -594.480379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.480379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664893 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.000 local terms energy: -155.845754 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -51.550 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -591.848667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.848667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997061 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.002 local terms energy: -166.935305 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -584.407953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567974 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.043 local terms energy: -155.914239 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.592069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737161 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.006 local terms energy: -145.035031 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -579.964812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404639 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.002 local terms energy: -156.102191 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.657 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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -578.139026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.139026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.423507 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.008 local terms energy: -153.557181 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -543.609131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828397 (E_RNA) where: Base-Base interactions energy: -400.049 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.002 local terms energy: -143.776496 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.634 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -500.814238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.400248 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -133.893 Base-Backbone interact. energy: -2.036 local terms energy: -134.923567 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -36.733 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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -463.521165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.521165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.297422 (E_RNA) where: Base-Base interactions energy: -352.358 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.374 local terms energy: -113.565456 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -601.336296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643017 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.009 local terms energy: -170.780134 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.297749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424068 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.000 local terms energy: -157.634899 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -592.546031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.546031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912271 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.001 local terms energy: -170.831038 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -589.129372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452520 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.005 local terms energy: -155.587546 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.569 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.176830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477674 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.002 local terms energy: -153.233678 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -593.509004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621567 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.281 local terms energy: -155.866801 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -557.610735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568136 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.129 local terms energy: -151.587924 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -48.127 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: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -557.022410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635851 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.005 local terms energy: -153.024345 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -508.837100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.837100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.880746 (E_RNA) where: Base-Base interactions energy: -362.884 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.180 local terms energy: -146.816320 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -40.704 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: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -484.766646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.766646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.934225 (E_RNA) where: Base-Base interactions energy: -355.224 where: short stacking energy: -133.032 Base-Backbone interact. energy: 1.132 local terms energy: -134.056203 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -597.654496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183316 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.001 local terms energy: -165.781300 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.998 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -587.522472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758925 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.004 local terms energy: -153.435216 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -599.196658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.196658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392431 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.000 local terms energy: -161.848770 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -586.363253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513050 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.002 local terms energy: -157.722951 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -584.854795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027350 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.001 local terms energy: -156.191764 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.261 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -564.834909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468223 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -149.523249 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -567.771753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.239600 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -144.923109 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -544.430066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.430066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634007 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.023 local terms energy: -146.262126 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -47.420 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -482.200691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.362904 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -133.371 Base-Backbone interact. energy: 3.488 local terms energy: -122.159574 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -456.047369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.047369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.840990 (E_RNA) where: Base-Base interactions energy: -337.382 where: short stacking energy: -119.075 Base-Backbone interact. energy: 1.064 local terms energy: -121.523185 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.315616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.315616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.447770 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.001 local terms energy: -168.211848 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -599.977999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.977999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096671 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.042 local terms energy: -163.198765 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -585.882188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274202 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.002 local terms energy: -157.094936 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -47.211 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -584.742404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170990 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -159.347746 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -583.137687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.137687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690409 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.044 local terms energy: -156.461534 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -568.695534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.817432 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.002 local terms energy: -138.510070 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -570.950756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181520 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.000 local terms energy: -159.322360 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -496.180091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.882760 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -137.671 Base-Backbone interact. energy: 7.689 local terms energy: -126.341526 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -548.780026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237447 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.003 local terms energy: -143.030084 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -48.484 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -430.407096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.407096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.421416 (E_RNA) where: Base-Base interactions energy: -315.398 where: short stacking energy: -117.096 Base-Backbone interact. energy: 0.597 local terms energy: -120.844246 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.205893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.205893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329914 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.002 local terms energy: -164.678226 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -598.120758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583657 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.002 local terms energy: -167.873508 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -583.308669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.308669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666545 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.165 local terms energy: -166.244222 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.761 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: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.949715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.949715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234902 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.001 local terms energy: -158.052001 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -572.474092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814364 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.003 local terms energy: -144.138235 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -578.398986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825410 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.002 local terms energy: -147.391060 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.536 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -570.980717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070789 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.003 local terms energy: -148.669552 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -501.058751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.187739 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -139.513 Base-Backbone interact. energy: -1.076 local terms energy: -137.886366 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 5.129 (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: 244 Temperature: 1.300000 Total energy: -548.236607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464531 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -155.424 Base-Backbone interact. energy: 0.013 local terms energy: -147.824647 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -46.986 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -437.514411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.514411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.859171 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -123.792 Base-Backbone interact. energy: 0.342 local terms energy: -123.605044 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 7.345 (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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -604.961665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.142714 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.592933 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.727 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -596.373237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422534 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -178.401 Base-Backbone interact. energy: -0.001 local terms energy: -152.552370 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -577.877087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.102416 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.005 local terms energy: -153.416513 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -573.743996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.743996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043006 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.575 local terms energy: -142.215019 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -594.818073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338449 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.003 local terms energy: -159.002981 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -566.941300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481854 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.001 local terms energy: -141.757399 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -566.024478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.024478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350514 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.347 local terms energy: -151.306858 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -558.450848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.450848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786642 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.631 local terms energy: -143.686088 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -46.633 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -492.532836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.532836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.164212 (E_RNA) where: Base-Base interactions energy: -369.953 where: short stacking energy: -143.017 Base-Backbone interact. energy: 1.770 local terms energy: -124.981548 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -39.504 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: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -447.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.309785 (E_RNA) where: Base-Base interactions energy: -333.982 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.085 local terms energy: -117.290941 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 3.721 (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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.080754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.080754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209818 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.122 local terms energy: -163.806155 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.948 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: 246 Temperature: 0.950000 Total energy: -598.731904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040127 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.001 local terms energy: -166.151971 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.412 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -581.976840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063849 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.003 local terms energy: -151.987723 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.977 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: 246 Temperature: 1.050000 Total energy: -577.023668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389821 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.011 local terms energy: -152.782128 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.846120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372540 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.000 local terms energy: -149.094359 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.585108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255840 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.004 local terms energy: -157.415793 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -560.278832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392894 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.006 local terms energy: -146.197148 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -564.297691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557085 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.001 local terms energy: -148.799531 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -501.671239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.671239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359868 (E_RNA) where: Base-Base interactions energy: -366.063 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.787 local terms energy: -135.509784 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.258 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -470.172422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.172422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.846697 (E_RNA) where: Base-Base interactions energy: -343.630 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.546 local terms energy: -129.751930 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -600.340869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.340869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360522 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.003 local terms energy: -164.718130 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -52.521 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -592.380403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.380403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496663 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.009 local terms energy: -162.020428 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -51.637 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -588.008290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355760 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.168 local terms energy: -155.721066 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -595.591991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753075 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.122 local terms energy: -162.209780 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.633 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -577.920820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121625 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.124 local terms energy: -166.715118 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -52.441 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -568.959577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.031477 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.003 local terms energy: -145.105482 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -551.643342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.643342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876982 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.001 local terms energy: -140.816998 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.394 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -557.185941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705166 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.858 local terms energy: -145.418814 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -500.706724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.706724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.195516 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -131.681 Base-Backbone interact. energy: 4.970 local terms energy: -139.517751 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -464.257201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.257201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.617945 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -126.212 Base-Backbone interact. energy: 4.294 local terms energy: -119.465437 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -604.819407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.819407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056281 (E_RNA) where: Base-Base interactions energy: -440.800 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.001 local terms energy: -164.255355 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.191 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -598.458612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524537 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.000 local terms energy: -167.210301 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.661 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -602.143942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.143942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267913 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.000 local terms energy: -170.373504 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.657 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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -582.550223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.550223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281917 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.003 local terms energy: -150.923561 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -580.635548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776134 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.293 local terms energy: -154.099128 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -47.536 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -568.273176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696984 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -163.010 Base-Backbone interact. energy: 0.960 local terms energy: -144.824685 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -571.924860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.924860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050485 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.008 local terms energy: -145.733202 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -560.723647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914097 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.002 local terms energy: -145.783728 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -482.346375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.346375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977021 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.372 local terms energy: -132.399394 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 3.631 (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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -472.470238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.286626 (E_RNA) where: Base-Base interactions energy: -340.086 where: short stacking energy: -124.013 Base-Backbone interact. energy: 0.851 local terms energy: -134.051615 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.291303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.291303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.591301 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.002 local terms energy: -161.725507 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -602.587653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707827 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.000 local terms energy: -162.233775 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -593.478124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874358 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.004 local terms energy: -161.096524 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -584.634552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.634552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769106 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.001 local terms energy: -159.791924 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.776 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: 249 Temperature: 1.100000 Total energy: -578.944492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128342 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.007 local terms energy: -153.774326 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.226 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -561.751930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.751930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048153 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.588 local terms energy: -153.108029 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -564.598393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615982 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.168 local terms energy: -146.333645 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -560.529761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787347 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.003 local terms energy: -144.868370 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -502.288060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.288060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950338 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -136.775 Base-Backbone interact. energy: 0.293 local terms energy: -139.202909 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -496.730885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.730885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.527235 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -123.695 Base-Backbone interact. energy: -0.956 local terms energy: -131.966054 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.738259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042523 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.001 local terms energy: -163.531531 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -598.435180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.435180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.862940 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.041 local terms energy: -170.246704 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.148118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.148118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359254 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.041 local terms energy: -160.847150 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.015 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.410761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658171 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.000 local terms energy: -158.055157 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -584.306656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.306656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502730 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.324159 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.971 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -576.773846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146936 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.170 local terms energy: -147.277037 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -560.409071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.000576 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.497 local terms energy: -154.350415 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.113 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -552.664913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958374 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.004 local terms energy: -132.197283 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.122 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -497.358511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.701405 (E_RNA) where: Base-Base interactions energy: -367.981 where: short stacking energy: -132.514 Base-Backbone interact. energy: -1.025 local terms energy: -131.607624 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -503.187492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.187492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.478226 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -143.391 Base-Backbone interact. energy: 1.453 local terms energy: -122.768646 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -37.738 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -606.835192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.835192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916728 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.001 local terms energy: -162.509454 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.485 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.437341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958697 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.011 local terms energy: -168.429463 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -585.266349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.266349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476655 (E_RNA) where: Base-Base interactions energy: -429.299 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.043 local terms energy: -156.134853 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -584.159051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462489 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.281 local terms energy: -148.103222 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.214 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -578.938150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099494 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.289 local terms energy: -157.531570 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.359 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -572.265711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912705 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.001 local terms energy: -157.398844 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -567.531759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.904672 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.009 local terms energy: -139.005560 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -560.966878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.966878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.089030 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.005 local terms energy: -138.844718 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -51.347 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -477.918068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.918068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.738871 (E_RNA) where: Base-Base interactions energy: -351.788 where: short stacking energy: -128.068 Base-Backbone interact. energy: 1.769 local terms energy: -132.188391 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -479.857062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.857062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.980160 (E_RNA) where: Base-Base interactions energy: -349.927 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.522 local terms energy: -131.530832 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -611.052157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.052157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355956 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.000 local terms energy: -172.111599 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.693 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.814892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105213 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.002 local terms energy: -158.986168 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.797 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -588.966926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317124 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.124 local terms energy: -155.902596 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -588.453616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.453616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697922 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.002 local terms energy: -157.155972 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -584.077747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526005 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.007 local terms energy: -155.513152 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -570.805294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249006 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.001 local terms energy: -154.124935 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -48.744 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -559.271955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.271955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576237 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.123 local terms energy: -142.407221 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -554.798255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.798255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021495 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.002 local terms energy: -147.245940 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -500.961900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.961900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.858943 (E_RNA) where: Base-Base interactions energy: -375.126 where: short stacking energy: -138.804 Base-Backbone interact. energy: 1.132 local terms energy: -127.865292 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -43.525 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -466.854815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.854815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.983728 (E_RNA) where: Base-Base interactions energy: -348.952 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.155 local terms energy: -120.154099 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -600.970407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223721 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.001 local terms energy: -164.879994 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.502264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698211 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.042 local terms energy: -158.900579 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.906 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -588.719092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183295 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.001 local terms energy: -161.295522 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.038 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -581.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.402504 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.004 local terms energy: -157.871209 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.715 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: 253 Temperature: 1.100000 Total energy: -580.902974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.902974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035995 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.248 local terms energy: -159.553478 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -553.591513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.591513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.864204 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.004 local terms energy: -137.247272 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -572.053523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163547 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.006 local terms energy: -148.231803 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.545 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -505.357145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.357145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.699018 (E_RNA) where: Base-Base interactions energy: -379.879 where: short stacking energy: -138.499 Base-Backbone interact. energy: 4.293 local terms energy: -132.113659 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -39.332 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -556.286078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.597152 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.404 local terms energy: -152.390480 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -475.017734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.017734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.814303 (E_RNA) where: Base-Base interactions energy: -342.598 where: short stacking energy: -127.958 Base-Backbone interact. energy: 1.016 local terms energy: -137.232383 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -599.954809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076094 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.280 local terms energy: -158.938984 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -596.309422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.366472 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -160.943685 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -53.272 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -587.616078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902467 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.005 local terms energy: -156.412505 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -574.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936281 (E_RNA) where: Base-Base interactions energy: -421.808 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.004 local terms energy: -153.123803 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -577.420624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756218 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.013 local terms energy: -159.026760 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -565.732914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.229239 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -154.692 Base-Backbone interact. energy: 0.508 local terms energy: -155.126309 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -47.785 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -568.787396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.787396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184487 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.001 local terms energy: -151.615123 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.269 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: 254 Temperature: 1.250000 Total energy: -507.053625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.299454 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -138.509 Base-Backbone interact. energy: 3.803 local terms energy: -126.082034 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -38.051 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -544.977771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.977771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505063 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.010 local terms energy: -140.156530 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -468.861887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.861887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.661762 (E_RNA) where: Base-Base interactions energy: -353.684 where: short stacking energy: -131.767 Base-Backbone interact. energy: 1.478 local terms energy: -120.455365 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -606.093306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.768393 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.002 local terms energy: -169.773678 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.187 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -592.993842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.993842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495796 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.005 local terms energy: -154.885115 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.162204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349294 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.001 local terms energy: -157.002878 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -582.047089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.047089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365548 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.003 local terms energy: -163.953511 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.318 (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: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -580.067181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.241091 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.001 local terms energy: -159.770294 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -571.061968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.488769 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.001 local terms energy: -152.364682 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -565.893921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.893921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493729 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.019 local terms energy: -153.880299 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -532.782425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.782425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.177243 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.094 local terms energy: -130.466138 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -507.887245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.887245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.684996 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -135.150 Base-Backbone interact. energy: 0.018 local terms energy: -141.774829 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -493.013860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.013860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.294303 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.053 local terms energy: -120.745831 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -609.016888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.016888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.122056 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.000 local terms energy: -168.938170 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.808243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.808243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215431 (E_RNA) where: Base-Base interactions energy: -430.142 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.002 local terms energy: -168.071658 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -591.429978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.429978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.813156 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.000 local terms energy: -154.296325 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -585.604070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.989961 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.002 local terms energy: -154.385443 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -579.172687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.313235 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.001 local terms energy: -151.471581 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.585 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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -571.929791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071156 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.002 local terms energy: -144.098055 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -563.721385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.027415 (E_RNA) where: Base-Base interactions energy: -421.371 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.004 local terms energy: -142.651789 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -49.730 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.958869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.958869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217464 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.002 local terms energy: -135.909246 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -533.213772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.822035 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.006 local terms energy: -138.251074 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -476.106035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.106035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.594262 (E_RNA) where: Base-Base interactions energy: -357.571 where: short stacking energy: -131.490 Base-Backbone interact. energy: 0.452 local terms energy: -122.475154 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -605.386791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.453082 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.122 local terms energy: -161.857271 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -602.587674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653382 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.000 local terms energy: -163.763258 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.139371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205618 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.003 local terms energy: -156.162262 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.367 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -580.810654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418709 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.042 local terms energy: -162.448388 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -565.755812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.755812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066534 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.123 local terms energy: -140.066743 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -551.499434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.499434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.723925 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.001 local terms energy: -143.126873 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -556.364717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737816 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.122 local terms energy: -155.376444 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -557.930053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289966 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.004 local terms energy: -153.029398 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -555.480806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746725 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.012 local terms energy: -149.305971 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -48.308 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -500.701329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.701329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.478944 (E_RNA) where: Base-Base interactions energy: -369.355 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.360 local terms energy: -131.763519 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -598.353499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633850 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.012 local terms energy: -157.792053 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -593.002542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.117883 (E_RNA) where: Base-Base interactions energy: -435.404 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.078 local terms energy: -157.635619 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -592.945904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409926 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.239 local terms energy: -170.982738 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.709 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -589.276370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375499 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.000 local terms energy: -163.048804 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -574.915449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071160 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -148.119467 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -47.007 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: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -569.849285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.849285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298273 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.002 local terms energy: -151.706327 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.906 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -564.790545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321735 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.007 local terms energy: -148.209852 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -550.482255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869606 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.004 local terms energy: -138.772079 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.151 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -552.821667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.821667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187111 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.006 local terms energy: -146.215885 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.745 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -481.731610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.731610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.598658 (E_RNA) where: Base-Base interactions energy: -363.466 where: short stacking energy: -131.590 Base-Backbone interact. energy: -1.377 local terms energy: -117.755176 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -37.560 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -602.792815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.792815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050150 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.002 local terms energy: -162.795813 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -600.776895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848704 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.992683 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -588.572253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853010 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -157.532911 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -49.080 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -576.022317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.022317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.401953 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.003 local terms energy: -149.748079 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -580.570953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779218 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.241 local terms energy: -157.341013 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.256 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: 259 Temperature: 1.150000 Total energy: -569.605150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.103351 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.280 local terms energy: -157.489944 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -48.537 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -561.886129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.469867 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.005 local terms energy: -143.541283 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -557.046971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.611020 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.003 local terms energy: -141.833859 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -538.552537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.552537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.870844 (E_RNA) where: Base-Base interactions energy: -406.072 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.006 local terms energy: -132.792562 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.552 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -494.181578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.181578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.629048 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -144.245 Base-Backbone interact. energy: -1.275 local terms energy: -119.457699 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -603.524866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.524866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967137 (E_RNA) where: Base-Base interactions energy: -445.019 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.001 local terms energy: -158.947067 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -602.413237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.761291 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.045 local terms energy: -174.501580 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -575.125960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922276 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.003 local terms energy: -159.345628 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.301 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: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -584.193452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798932 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -165.392 Base-Backbone interact. energy: 0.523 local terms energy: -160.064183 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -570.164091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522112 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.010 local terms energy: -155.579609 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.771400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862991 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.003 local terms energy: -153.724796 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -50.811 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -556.597909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.597909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784762 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.128 local terms energy: -141.745759 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -565.396962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949051 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -155.545 Base-Backbone interact. energy: 1.429 local terms energy: -159.625709 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -543.328887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.808301 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.002 local terms energy: -149.786665 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -505.106411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.680462 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -139.121 Base-Backbone interact. energy: 0.726 local terms energy: -132.696703 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -39.969 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.985433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.985433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104961 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.004451 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -593.577614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680604 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -153.410093 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.861 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -601.063820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105760 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.001 local terms energy: -165.473991 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -577.397337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898878 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.002 local terms energy: -158.497227 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.075801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.075801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746489 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.123 local terms energy: -162.629792 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -570.940637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050337 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.001 local terms energy: -150.171912 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.150 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: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -568.144431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.144431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314110 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.001 local terms energy: -144.152160 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -46.706 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -552.766808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689958 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.001 local terms energy: -143.696128 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -549.257696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.257696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.730212 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.030 local terms energy: -145.100438 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -497.423985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.423985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.025408 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.248 local terms energy: -126.675542 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -42.068 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: 262 Temperature: 0.900000 Total energy: -601.238974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769897 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.313 local terms energy: -166.484521 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.525 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -606.091689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232489 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.000 local terms energy: -163.207827 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.875 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -590.215349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457196 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.000 local terms energy: -159.155538 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -50.519 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: 262 Temperature: 1.050000 Total energy: -577.278552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425054 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.001 local terms energy: -151.292791 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -571.685392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911927 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.000 local terms energy: -151.139650 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -572.062681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.062681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594843 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.009 local terms energy: -157.141581 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -559.023795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961260 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.001 local terms energy: -155.043304 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.438 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -555.410994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454433 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.044 local terms energy: -137.929849 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -49.400 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -551.319822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.880621 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.017 local terms energy: -141.180619 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -492.425085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.425085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810915 (E_RNA) where: Base-Base interactions energy: -370.380 where: short stacking energy: -138.345 Base-Backbone interact. energy: 0.402 local terms energy: -123.832880 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -606.638649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.914022 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.013 local terms energy: -164.743867 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.291 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.097275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579561 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.002 local terms energy: -162.085583 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -600.231091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363353 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.006 local terms energy: -169.311191 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.314 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -586.788655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022551 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.002 local terms energy: -161.445915 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.997 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -568.729547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.947013 (E_RNA) where: Base-Base interactions energy: -419.570 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.014 local terms energy: -149.363122 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.613 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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -593.809954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.809954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972156 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.005 local terms energy: -158.374578 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -566.680631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880366 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.001 local terms energy: -153.028569 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.138 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -564.194027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.194027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323610 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.216 local terms energy: -140.232474 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -526.402814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.402814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.810173 (E_RNA) where: Base-Base interactions energy: -400.838 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.015 local terms energy: -125.957055 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.904 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -483.576482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.576482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.515143 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -133.303 Base-Backbone interact. energy: 4.541 local terms energy: -120.473888 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -603.828234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.946071 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.239 local terms energy: -160.849656 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -51.995 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -599.189651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.384726 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.002 local terms energy: -157.771817 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.377637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361973 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -167.181 Base-Backbone interact. energy: 0.226 local terms energy: -170.652524 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.896778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090030 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.000 local terms energy: -162.685703 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -577.645885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.965039 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.002 local terms energy: -154.067669 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -564.445622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.655376 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.003 local terms energy: -144.904780 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.382 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -571.373147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572706 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.042 local terms energy: -157.338345 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.042 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -561.456736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.788111 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.006 local terms energy: -158.047047 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -532.430245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.430245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752170 (E_RNA) where: Base-Base interactions energy: -395.754 where: short stacking energy: -142.998 Base-Backbone interact. energy: 0.135 local terms energy: -137.132662 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -468.029104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.029104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.476763 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -131.605 Base-Backbone interact. energy: 1.079 local terms energy: -118.234855 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 3.448 (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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -605.066361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.066361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.457295 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.001 local terms energy: -169.332696 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.719 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -594.808660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.808660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162647 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.510 local terms energy: -158.898486 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.703221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794085 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.000 local terms energy: -162.024969 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.199 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: 265 Temperature: 1.050000 Total energy: -594.565125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.841508 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.001 local terms energy: -159.660464 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.416 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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -586.268050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977453 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.217 local terms energy: -161.254875 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -556.877420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.877420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473238 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.002 local terms energy: -139.880566 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -565.679416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860752 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.002 local terms energy: -152.686441 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -542.854397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273466 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.064 local terms energy: -147.752886 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -47.440 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: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -542.249989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.249989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.488742 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.001 local terms energy: -142.298359 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.446 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: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -492.712911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.271834 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -144.047 Base-Backbone interact. energy: 4.987 local terms energy: -120.292038 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -594.720221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005745 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.004 local terms energy: -164.736128 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -52.242 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -592.526278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.078723 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.008 local terms energy: -167.716395 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -51.049 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: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -599.015919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224040 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.003 local terms energy: -162.381375 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.190 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -577.798990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.798990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878599 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.002 local terms energy: -149.461086 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -569.148968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.260508 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.002 local terms energy: -141.744217 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -48.107 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: 266 Temperature: 1.150000 Total energy: -570.230038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.380170 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.157 local terms energy: -147.485495 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -556.783939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143742 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -156.501 Base-Backbone interact. energy: 0.443 local terms energy: -136.934355 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -46.138 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -568.183794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275043 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.001 local terms energy: -154.846116 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -551.514925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.889773 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.001 local terms energy: -141.369349 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -490.681705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.681705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.976735 (E_RNA) where: Base-Base interactions energy: -353.237 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.620 local terms energy: -139.118980 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.440817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.523864 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.000 local terms energy: -166.456311 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -47.938 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: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.973407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.335950 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -176.138 Base-Backbone interact. energy: -0.020 local terms energy: -161.730560 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -52.278 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: 267 Temperature: 1.000000 Total energy: -586.449475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.539111 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.001 local terms energy: -160.128739 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.725 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -575.205241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513665 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.124 local terms energy: -153.924192 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.345 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -567.607876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828060 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.004 local terms energy: -152.829351 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -573.193410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.193410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269818 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -151.257519 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -553.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810104 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.001 local terms energy: -149.587762 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -551.270720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.270720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871053 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.002 local terms energy: -159.388965 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.391 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -553.850888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233753 (E_RNA) where: Base-Base interactions energy: -389.680 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.004 local terms energy: -164.549859 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -47.749 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -478.396514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.396514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.100238 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.204 local terms energy: -123.679789 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -599.486425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567159 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.022 local terms energy: -158.677672 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -606.180311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.180311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.401457 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.002 local terms energy: -168.006960 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -583.133875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572128 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.001 local terms energy: -154.286156 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -586.605830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692183 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.002 local terms energy: -157.454768 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -572.717373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053925 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.001 local terms energy: -155.950421 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -560.321272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.321272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.698031 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.008 local terms energy: -153.037820 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -556.006134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448371 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.049 local terms energy: -144.813835 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -47.902 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -542.046922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.778667 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.001 local terms energy: -135.877522 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -556.106466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.106466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752813 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.003 local terms energy: -152.249059 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -487.758519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.758519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435694 (E_RNA) where: Base-Base interactions energy: -371.288 where: short stacking energy: -137.827 Base-Backbone interact. energy: 2.833 local terms energy: -119.980684 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -595.685916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788453 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.001 local terms energy: -163.283392 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.963 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -601.730566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.936709 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -174.851 Base-Backbone interact. energy: -0.009 local terms energy: -164.410688 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.820 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: 269 Temperature: 1.000000 Total energy: -580.760043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837238 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.010 local terms energy: -153.829478 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -583.815879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174298 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.002 local terms energy: -155.743915 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -560.861555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.861555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.041029 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.575 local terms energy: -154.484248 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -573.811770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106023 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.001 local terms energy: -150.603129 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -46.624 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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -563.781482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.781482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357249 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.003 local terms energy: -148.428814 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -567.079003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452573 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.002 local terms energy: -150.972014 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -551.909739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.909739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482024 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.049 local terms energy: -143.856894 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -435.256666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.256666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.223101 (E_RNA) where: Base-Base interactions energy: -312.472 where: short stacking energy: -110.157 Base-Backbone interact. energy: -0.193 local terms energy: -127.093798 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -604.934211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.934211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098346 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.001 local terms energy: -165.504224 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.932 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -595.324057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.324057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455192 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.001 local terms energy: -152.589929 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -50.007 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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.369523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.547130 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.002 local terms energy: -156.880958 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -47.151 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: 270 Temperature: 1.050000 Total energy: -583.356144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781512 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.112712 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -582.841269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332906 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.124 local terms energy: -163.491880 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -52.400 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -562.525534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689203 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -163.411 Base-Backbone interact. energy: 0.356 local terms energy: -142.127579 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -48.664 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -565.612797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297534 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.003 local terms energy: -147.933658 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -50.090 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -555.243871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.243871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845661 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.002 local terms energy: -138.563238 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -48.633 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: 270 Temperature: 1.300000 Total energy: -474.987969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.987969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.101489 (E_RNA) where: Base-Base interactions energy: -365.270 where: short stacking energy: -134.516 Base-Backbone interact. energy: 0.592 local terms energy: -113.423749 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -545.128071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.649267 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.002 local terms energy: -136.236463 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -602.305370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.305370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687703 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.239 local terms energy: -169.359854 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.382 (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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -596.538793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753632 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.125 local terms energy: -152.039107 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -597.454336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638515 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.001 local terms energy: -162.675421 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.786 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -584.527440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794378 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.002 local terms energy: -154.444083 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.251 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -569.882860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356359 (E_RNA) where: Base-Base interactions energy: -416.123 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.156 local terms energy: -154.076773 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.793 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: 271 Temperature: 1.150000 Total energy: -580.436092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628367 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.001 local terms energy: -153.589941 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -546.831384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.055902 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.015 local terms energy: -134.133639 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -524.585834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.585834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.486915 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -142.169 Base-Backbone interact. energy: 0.114 local terms energy: -140.496455 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -556.682944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.682944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772727 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.003 local terms energy: -153.473955 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -47.142 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -529.612000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261358 (E_RNA) where: Base-Base interactions energy: -398.842 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.074 local terms energy: -131.345478 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -43.080 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -606.908032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.908032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.025692 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.706732 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -47.525 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -602.498934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.498934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004030 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -165.587 Base-Backbone interact. energy: 0.328 local terms energy: -164.903375 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -591.353606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628227 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.003 local terms energy: -160.277464 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -587.924334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590357 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.002 local terms energy: -159.345561 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.547 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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -579.786939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927241 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.005 local terms energy: -149.604471 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.269 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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -568.287996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.287996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722559 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.001 local terms energy: -144.042887 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.526 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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -558.984349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490057 (E_RNA) where: Base-Base interactions energy: -417.214 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.002 local terms energy: -142.735638 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -513.347726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.347726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.141328 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.015 local terms energy: -129.853117 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.794 (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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -529.625263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.391650 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.002 local terms energy: -135.806967 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -536.526608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.153596 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.132 local terms energy: -143.268859 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -48.314 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -602.650071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854338 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.001 local terms energy: -167.032349 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -602.857293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222373 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.244 local terms energy: -167.419008 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.428 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -587.989224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143343 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.445 local terms energy: -159.343282 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -585.212305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.567541 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.001 local terms energy: -153.142978 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -582.158727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594983 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.412 local terms energy: -157.692203 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.420 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -569.497013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264397 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.631 local terms energy: -157.370241 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -561.447753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.266182 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -136.672626 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -47.365 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: 273 Temperature: 1.250000 Total energy: -557.452582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.000486 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.003 local terms energy: -149.983341 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -480.730998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.730998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.190695 (E_RNA) where: Base-Base interactions energy: -349.989 where: short stacking energy: -135.903 Base-Backbone interact. energy: 0.179 local terms energy: -136.435801 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -536.366068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.366068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.783522 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.004 local terms energy: -123.899673 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -597.473221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473221 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.061334 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -596.771868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324924 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.001 local terms energy: -152.723594 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.263 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: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -590.193483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.193483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.785252 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.280 local terms energy: -156.957025 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -50.461 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -585.219895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651118 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.001 local terms energy: -166.569043 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374956 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.013 local terms energy: -156.588749 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -570.567649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814949 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.015 local terms energy: -156.175176 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -565.244602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485994 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -156.892 Base-Backbone interact. energy: 0.168 local terms energy: -147.910273 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -50.172 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -556.195056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.195056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346447 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.010 local terms energy: -146.388301 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -548.356851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.356851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937648 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.009 local terms energy: -152.744556 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -481.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.992398 (E_RNA) where: Base-Base interactions energy: -355.749 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.460 local terms energy: -127.784026 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -596.914021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150682 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.212 local terms energy: -162.044903 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -47.606 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -610.485087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.485087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.620733 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.002 local terms energy: -165.451731 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -51.975 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -593.318675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574526 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.004 local terms energy: -154.202133 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -585.354902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719498 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.013 local terms energy: -159.976644 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.780 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: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -579.921252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152780 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.001 local terms energy: -160.910449 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -576.666239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.666239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197341 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.374 local terms energy: -157.561413 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.473 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -569.427749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.427749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735374 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.005 local terms energy: -149.432712 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -46.983 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: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -570.867817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175371 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.011 local terms energy: -151.786850 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.773 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -549.851312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199501 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.007 local terms energy: -139.991998 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -488.528472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.528472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.444227 (E_RNA) where: Base-Base interactions energy: -359.371 where: short stacking energy: -127.371 Base-Backbone interact. energy: 0.267 local terms energy: -132.340257 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -610.131909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.131909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426531 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.241 local terms energy: -172.766635 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -601.147087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.147087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.204518 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.844803 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.267 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -586.702569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.264528 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.049 local terms energy: -160.640000 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.360 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -586.778499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.778499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803603 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.124 local terms energy: -158.958502 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.470 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -588.292827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177905 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.282 local terms energy: -160.111126 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.175 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: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -569.474811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644796 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.007 local terms energy: -155.406561 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -548.309844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.317639 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.001 local terms energy: -136.237828 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -551.105599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.105599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.554975 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.008 local terms energy: -146.360737 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -495.025019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.596045 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -137.740 Base-Backbone interact. energy: 0.544 local terms energy: -124.510033 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -548.572316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.572316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054704 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.171 local terms energy: -137.770097 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.602078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.602078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761712 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.001 local terms energy: -165.791075 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.166 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: 277 Temperature: 0.950000 Total energy: -597.704933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.973135 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.122 local terms energy: -164.859438 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -593.980356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259373 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.004 local terms energy: -159.828115 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.008 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -583.950006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210997 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.006 local terms energy: -161.067397 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -575.329930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526638 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.000 local terms energy: -153.909976 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.394820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.394820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777299 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.001 local terms energy: -154.854293 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.875 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -547.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564862 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.012 local terms energy: -142.384489 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -46.484 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: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -570.347878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462629 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.002 local terms energy: -148.940317 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -481.441352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.441352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.893414 (E_RNA) where: Base-Base interactions energy: -358.249 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.228 local terms energy: -128.841801 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -538.379985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.379985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006803 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.002 local terms energy: -147.041986 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.188 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -605.823927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.823927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057865 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.004 local terms energy: -168.362923 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.768824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.768824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970816 (E_RNA) where: Base-Base interactions energy: -443.031 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.041 local terms energy: -157.898424 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -590.796145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123597 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.005 local terms energy: -166.810429 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.712 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: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -588.848271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074979 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -157.717441 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.267 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: 278 Temperature: 1.100000 Total energy: -577.255637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460762 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.052 local terms energy: -156.166271 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -572.375660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644700 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.048 local terms energy: -148.319201 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -566.758731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004586 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.002 local terms energy: -160.386111 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -544.474760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.901811 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.327 local terms energy: -144.286681 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -531.542081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.542081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.855252 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.014 local terms energy: -142.524356 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -473.207202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.207202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.117726 (E_RNA) where: Base-Base interactions energy: -350.167 where: short stacking energy: -130.368 Base-Backbone interact. energy: 0.422 local terms energy: -126.372407 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -607.459145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523142 (E_RNA) where: Base-Base interactions energy: -440.555 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.001 local terms energy: -168.026007 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.736954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937787 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.000 local terms energy: -169.608667 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.825819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085214 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -157.090 Base-Backbone interact. energy: -1.161 local terms energy: -166.646166 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.259 (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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -594.743538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851763 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.001 local terms energy: -161.274336 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -50.180 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -563.588252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223910 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.044 local terms energy: -150.601421 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.258 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -562.900439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.900439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368923 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.000 local terms energy: -152.379219 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.392 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -572.244100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489246 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -160.021334 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -551.707305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206753 (E_RNA) where: Base-Base interactions energy: -408.787 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.006 local terms energy: -143.413290 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -49.195 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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -544.612024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.042446 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.006 local terms energy: -140.627052 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -480.698468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.698468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.982538 (E_RNA) where: Base-Base interactions energy: -355.714 where: short stacking energy: -132.284 Base-Backbone interact. energy: -0.910 local terms energy: -125.358000 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -36.813 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -609.644436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.644436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782888 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.002 local terms energy: -166.590452 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -598.397073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.963844 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -163.815373 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -602.429505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.500492 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.158 local terms energy: -163.946383 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -589.846746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.846746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054209 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.041 local terms energy: -150.868144 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -569.291913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755307 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.002 local terms energy: -155.434954 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -46.689 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -565.047294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720904 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.046 local terms energy: -150.439551 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -552.589410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032976 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.004 local terms energy: -140.808643 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -564.385177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.385177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.716029 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.000 local terms energy: -153.173160 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -491.587694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.587694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.551048 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -137.217 Base-Backbone interact. energy: -0.385 local terms energy: -117.096816 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -529.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580614 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.280 local terms energy: -137.579780 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -48.450 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -597.329150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.484022 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.042 local terms energy: -163.416852 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.510290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643855 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.003 local terms energy: -167.716775 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -597.526706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762506 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.002 local terms energy: -166.079497 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -583.621477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931100 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.938754 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -576.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.981708 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.279 local terms energy: -149.350174 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.185 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -579.442826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076436 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.002 local terms energy: -148.908540 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -51.408 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -584.820599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049341 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.002 local terms energy: -152.492323 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.229 (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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -557.136986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.136986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620169 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.016 local terms energy: -149.890712 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -491.777715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.777715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.987308 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.887 local terms energy: -123.382523 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -558.460613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.993195 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.003 local terms energy: -156.113673 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.030 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -597.253074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356288 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.001 local terms energy: -152.988651 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -599.000767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.110133 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.007 local terms energy: -158.461388 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.601 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -585.142704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306705 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.294 local terms energy: -154.448599 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -583.003760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247742 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.002 local terms energy: -153.054229 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -584.434305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882119 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.002 local terms energy: -158.416127 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -565.919290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.084788 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.005 local terms energy: -140.071206 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.504886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.755722 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.479 local terms energy: -159.092083 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.186 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: 282 Temperature: 1.250000 Total energy: -552.312858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.312858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862889 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.003 local terms energy: -143.111340 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -546.653224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.653224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142048 (E_RNA) where: Base-Base interactions energy: -413.570 where: short stacking energy: -153.814 Base-Backbone interact. energy: 0.632 local terms energy: -134.203450 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -465.582419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.582419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.841135 (E_RNA) where: Base-Base interactions energy: -357.964 where: short stacking energy: -137.275 Base-Backbone interact. energy: -1.168 local terms energy: -112.709166 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -35.423 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: 283 Temperature: 0.900000 Total energy: -600.766025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.766025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897302 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.003 local terms energy: -162.166173 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -590.201896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447056 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.001 local terms energy: -160.006558 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -50.185 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -601.195970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658325 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.217 local terms energy: -162.313847 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -48.273 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: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -583.606306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820827 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.239 local terms energy: -158.557167 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -570.758057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101874 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.002 local terms energy: -152.028603 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -575.240187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408541 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.238 local terms energy: -160.631190 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.748 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: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -562.173627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.173627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471085 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.008 local terms energy: -145.655611 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.756 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -560.963046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.963046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.365380 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.005 local terms energy: -137.012045 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -548.050426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.567766 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.007 local terms energy: -139.691455 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -470.670215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.670215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.373317 (E_RNA) where: Base-Base interactions energy: -353.372 where: short stacking energy: -131.522 Base-Backbone interact. energy: -0.389 local terms energy: -122.612022 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -610.273039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.273039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429745 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.006 local terms energy: -168.777085 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -594.984082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317242 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.010 local terms energy: -158.786903 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -593.870198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024021 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.001 local terms energy: -155.842218 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -586.212671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645255 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.003 local terms energy: -159.865716 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -564.510816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.541504 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.009 local terms energy: -155.435998 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.312 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -564.474167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865705 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.042 local terms energy: -147.156740 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -583.419738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.687808 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.006 local terms energy: -163.448825 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -550.982198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.317635 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.244 local terms energy: -147.256006 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -538.462673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.462673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851270 (E_RNA) where: Base-Base interactions energy: -390.613 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.007 local terms energy: -150.282986 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -475.497989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.497989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.531228 (E_RNA) where: Base-Base interactions energy: -354.613 where: short stacking energy: -127.858 Base-Backbone interact. energy: 1.675 local terms energy: -123.593246 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -603.695023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.845946 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.001 local terms energy: -171.176133 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.627210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943716 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.002 local terms energy: -171.693364 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -597.298116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.298116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.628085 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.001 local terms energy: -163.544886 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.663 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -584.684184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812211 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.001 local terms energy: -156.998783 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.320 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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -584.315216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687860 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.042 local terms energy: -150.046302 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -566.516114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.516114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.084927 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.009 local terms energy: -145.237261 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -573.763028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986430 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.126 local terms energy: -147.352111 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -542.325364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723653 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.001 local terms energy: -141.084897 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -557.446017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.555168 (E_RNA) where: Base-Base interactions energy: -413.263 where: short stacking energy: -162.631 Base-Backbone interact. energy: 0.481 local terms energy: -144.773707 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -51.006 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -480.229786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.753490 (E_RNA) where: Base-Base interactions energy: -344.167 where: short stacking energy: -122.568 Base-Backbone interact. energy: -0.223 local terms energy: -139.363429 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.045706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099519 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.001 local terms energy: -168.509636 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -52.288 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: 286 Temperature: 0.950000 Total energy: -594.154568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.154568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675952 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.763503 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -593.043031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.043031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354524 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.001 local terms energy: -170.453023 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -580.657491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.657491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997068 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.049 local terms energy: -157.602566 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -48.228 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -580.074224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502317 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.044 local terms energy: -159.278518 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.977 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.415768 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.002 local terms energy: -150.010335 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -552.575206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829469 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.000 local terms energy: -139.554091 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -554.357427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.357427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016407 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.175 local terms energy: -149.227942 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -545.451767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.451767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.697474 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.604 local terms energy: -133.981113 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -49.620 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -452.869125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.751747 (E_RNA) where: Base-Base interactions energy: -335.822 where: short stacking energy: -122.538 Base-Backbone interact. energy: 0.873 local terms energy: -118.802904 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -611.580593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.580593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.878446 (E_RNA) where: Base-Base interactions energy: -443.488 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.001 local terms energy: -168.389014 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -599.892848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.056875 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.005 local terms energy: -158.623100 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -601.177333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.303068 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.130 local terms energy: -162.756189 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -581.574187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969984 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.265 local terms energy: -155.251633 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -589.636041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.867134 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.000 local terms energy: -155.859687 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.401 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -587.051741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.185903 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.000 local terms energy: -158.983276 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -549.477829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.477829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076307 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.001 local terms energy: -146.309505 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -551.174984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524023 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.133 local terms energy: -146.826418 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -547.512428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.711099 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.002 local terms energy: -136.038719 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -45.416 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -464.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.324780 (E_RNA) where: Base-Base interactions energy: -336.829 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.469 local terms energy: -129.026876 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -605.533020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.800209 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.003 local terms energy: -164.471287 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -602.481477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128260 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.003 local terms energy: -161.292744 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -590.915625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073899 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.000 local terms energy: -154.795853 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -48.622 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -593.439036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896407 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.001 local terms energy: -167.372010 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.755788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275658 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.002 local terms energy: -154.065150 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -571.346885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.346885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861829 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.240 local terms energy: -150.283367 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -563.650386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.650386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284597 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.001 local terms energy: -152.928750 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.820 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -533.678703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.678703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022548 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -152.229 Base-Backbone interact. energy: 1.233 local terms energy: -133.269105 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -532.108572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.108572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842815 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -143.929 Base-Backbone interact. energy: 1.752 local terms energy: -149.501716 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -475.248303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.248303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.636755 (E_RNA) where: Base-Base interactions energy: -360.099 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.268 local terms energy: -115.269501 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -32.719 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.142037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.142037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414563 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.239 local terms energy: -172.309044 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -596.379504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577388 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -163.071804 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -584.117610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.117610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.384895 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -151.697275 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -591.022944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357736 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.239 local terms energy: -160.642773 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -580.006683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.219372 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.002 local terms energy: -150.749085 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -569.774719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.897127 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.003 local terms energy: -154.960802 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -559.503292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.503292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.865348 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.001 local terms energy: -154.854763 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -542.695158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.289785 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.003 local terms energy: -137.717686 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -46.270 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -542.667705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.667705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.860438 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.046 local terms energy: -140.447226 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -479.705499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.279625 (E_RNA) where: Base-Base interactions energy: -363.329 where: short stacking energy: -125.774 Base-Backbone interact. energy: 0.788 local terms energy: -117.738653 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -26.146 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -600.996797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.996797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332941 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.007 local terms energy: -163.735345 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.793125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139890 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.035769 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -585.887046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139877 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.000 local terms energy: -164.448666 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -594.641762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.641762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951082 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.002 local terms energy: -167.304451 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -578.290160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513455 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.002 local terms energy: -160.302888 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.611231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.611231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188347 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.000 local terms energy: -159.625466 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -555.258274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304675 (E_RNA) where: Base-Base interactions energy: -411.160 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.265 local terms energy: -143.879819 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.254 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -555.411535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.411535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494397 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.002 local terms energy: -152.192151 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -551.810548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.915364 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.010 local terms energy: -146.642404 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -505.662829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.662829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.098102 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -147.646 Base-Backbone interact. energy: 2.304 local terms energy: -130.794527 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -603.750644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945217 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.000 local terms energy: -172.425065 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -599.096373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.096373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211448 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.013 local terms energy: -161.735472 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -597.059350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.059350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.536862 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.156 local terms energy: -166.595986 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -592.998301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.998301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248998 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.012 local terms energy: -159.917557 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.236 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -578.079465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.337270 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.240 local terms energy: -149.679895 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -580.761964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.868548 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.001 local terms energy: -156.521073 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -560.110729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157109 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.586 local terms energy: -143.839663 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.225 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -555.420391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.969568 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.009 local terms energy: -149.665365 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -530.102588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.102588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.371957 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.123 local terms energy: -139.451318 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -463.851111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.851111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.499197 (E_RNA) where: Base-Base interactions energy: -340.758 where: short stacking energy: -128.498 Base-Backbone interact. energy: -0.086 local terms energy: -127.131713 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -599.678065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.678065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848390 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.002 local terms energy: -164.933403 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.208 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -596.841818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.841818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974112 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.002 local terms energy: -168.390052 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.948 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: 292 Temperature: 1.000000 Total energy: -585.746118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.746118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315969 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.125 local terms energy: -154.224687 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.735 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -575.547457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.547457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827843 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -168.649 Base-Backbone interact. energy: 0.280 local terms energy: -145.867454 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -575.836114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.836114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100806 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.005 local terms energy: -160.660013 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.310 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -566.086847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.570565 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.001 local terms energy: -148.244338 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -574.349885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546369 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.002 local terms energy: -149.568176 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -547.811298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.302502 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -160.132 Base-Backbone interact. energy: 0.124 local terms energy: -149.220567 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -49.402 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: 292 Temperature: 1.300000 Total energy: -527.899709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587719 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -151.673 Base-Backbone interact. energy: 1.976 local terms energy: -131.671233 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -495.136948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.136948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.036231 (E_RNA) where: Base-Base interactions energy: -358.608 where: short stacking energy: -128.996 Base-Backbone interact. energy: -1.278 local terms energy: -141.150168 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378843 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.001 local terms energy: -169.178816 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.440 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: 293 Temperature: 0.950000 Total energy: -601.531019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.531019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557063 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -163.042029 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -600.596701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766437 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.000 local terms energy: -164.977026 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -50.670 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: 293 Temperature: 1.050000 Total energy: -572.228038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443324 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -161.258 Base-Backbone interact. energy: 0.437 local terms energy: -150.733604 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -578.354371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.463489 (E_RNA) where: Base-Base interactions energy: -420.008 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.004 local terms energy: -158.451316 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -573.252361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.252361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543061 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.002 local terms energy: -146.508616 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.959 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -581.357425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960162 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.002 local terms energy: -165.337522 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.257 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: 293 Temperature: 1.250000 Total energy: -561.135259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.135259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667867 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.220 local terms energy: -142.668410 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -539.865397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522642 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.001 local terms energy: -134.898396 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -471.855409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.855409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872272 (E_RNA) where: Base-Base interactions energy: -352.177 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.141 local terms energy: -126.554186 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -603.855467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282593 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.000 local terms energy: -169.470433 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.308 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -595.160093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.385411 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.004 local terms energy: -162.984141 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.042446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174660 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.001 local terms energy: -160.741277 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.176 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.095294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320756 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.001 local terms energy: -157.324044 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.146372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.461878 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.165 local terms energy: -148.105007 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -570.773731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088005 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -150.058632 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -544.598189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951870 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.004 local terms energy: -150.639051 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -556.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604294 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -145.106626 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -48.445 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: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -534.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564120 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.006 local terms energy: -120.093669 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -477.400300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.400300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.835112 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -132.257 Base-Backbone interact. energy: 1.525 local terms energy: -111.975696 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -35.284 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -602.212058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.212058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.397720 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.320 local terms energy: -162.769917 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.908 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -586.784339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.784339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.888500 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.050 local terms energy: -157.164105 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -592.823962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.823962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178607 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -161.490 Base-Backbone interact. energy: 0.146 local terms energy: -161.397783 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -579.375817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.375817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.722979 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.002 local terms energy: -163.233398 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -571.761058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173648 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.000 local terms energy: -149.490020 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -45.310 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -566.389838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734696 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.130 local terms energy: -153.232719 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.882 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -564.487486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.487486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.994220 (E_RNA) where: Base-Base interactions energy: -409.267 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.007 local terms energy: -155.720081 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.174 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -562.602986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035382 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.068 local terms energy: -144.952675 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -554.462666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766546 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.010 local terms energy: -142.337616 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -492.874479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.874479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429001 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -140.136 Base-Backbone interact. energy: 1.216 local terms energy: -123.443956 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -599.973890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081370 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.002 local terms energy: -158.574108 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -593.973521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193443 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.001 local terms energy: -157.101966 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -584.687598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.169456 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.004 local terms energy: -156.319447 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -51.542 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.437004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881220 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.001 local terms energy: -151.974910 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -577.081777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343325 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.001 local terms energy: -149.083588 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.501 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: 296 Temperature: 1.150000 Total energy: -576.153788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.153788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647187 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.004 local terms energy: -147.279534 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -571.406871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633456 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.009 local terms energy: -154.690231 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.876 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -562.576631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.900234 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.004 local terms energy: -151.625151 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -551.788726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027592 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -158.270 Base-Backbone interact. energy: 1.135 local terms energy: -149.554586 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -469.414067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.414067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.229881 (E_RNA) where: Base-Base interactions energy: -341.456 where: short stacking energy: -123.127 Base-Backbone interact. energy: 2.321 local terms energy: -136.094745 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -606.562793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926238 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.041 local terms energy: -171.213900 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -51.869 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -593.444816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623557 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.002 local terms energy: -163.313879 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -593.973134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232015 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.001 local terms energy: -164.899694 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.478128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615449 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.000 local terms energy: -166.927488 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -49.811 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -571.601029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.601029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.819500 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.016 local terms energy: -153.097098 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -578.711960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991410 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.001 local terms energy: -165.537998 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -49.020 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: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -562.968367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.406775 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.167 local terms energy: -151.915671 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -562.473573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866716 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.027 local terms energy: -145.375043 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -547.127835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.127835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258659 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.001 local terms energy: -134.508026 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -487.197259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.197259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.506969 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -133.796 Base-Backbone interact. energy: 0.090 local terms energy: -134.590792 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -39.949 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -613.071275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.160846 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.002 local terms energy: -169.099597 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -599.117806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.117806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585441 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.001 local terms energy: -164.433719 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -51.109 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -591.763130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228067 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.010 local terms energy: -161.040117 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -590.456066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600427 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.003 local terms energy: -157.650689 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -579.676818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009081 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.279 local terms energy: -166.043654 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -570.188243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.188243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.322463 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -161.255 Base-Backbone interact. energy: 1.344 local terms energy: -146.443972 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -574.460686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557054 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.119 local terms energy: -148.562054 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -548.755572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923777 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.004 local terms energy: -140.044306 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -549.733656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.212264 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.280 local terms energy: -150.383469 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -494.907304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.483727 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.032 local terms energy: -130.217483 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -603.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.527293 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.241 local terms energy: -162.543266 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.204037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318096 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.050 local terms energy: -162.470623 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.386 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.534231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.534231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748033 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.018 local terms energy: -160.696946 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.273 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: 299 Temperature: 1.050000 Total energy: -582.194062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627863 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.003 local terms energy: -158.803127 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.282603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544454 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.001 local terms energy: -146.835718 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -572.412816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759584 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.004 local terms energy: -156.464749 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.323 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -567.523537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.009009 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.000 local terms energy: -155.946408 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -549.230311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120735 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.364 local terms energy: -135.847690 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -536.791542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024824 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.755 local terms energy: -129.704999 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.185 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -488.817736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.817736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818157 (E_RNA) where: Base-Base interactions energy: -353.264 where: short stacking energy: -131.237 Base-Backbone interact. energy: 5.419 local terms energy: -141.972788 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.785723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.946106 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.007 local terms energy: -167.996051 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -598.381804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.381804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546276 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.242 local terms energy: -166.839223 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -593.840108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.840108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970324 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -163.535578 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -582.026027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.026027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071694 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.625 local terms energy: -156.556220 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -572.786914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103505 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -162.809 Base-Backbone interact. energy: 1.348 local terms energy: -151.491726 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -587.832996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239112 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -163.307258 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -557.844928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893220 (E_RNA) where: Base-Base interactions energy: -410.268 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.004 local terms energy: -147.621688 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927472 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.004 local terms energy: -151.075171 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -46.945 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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -563.103699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382983 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.167 local terms energy: -144.893564 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -466.191069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.191069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.907990 (E_RNA) where: Base-Base interactions energy: -343.688 where: short stacking energy: -122.062 Base-Backbone interact. energy: 0.311 local terms energy: -124.530336 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -601.201812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581133 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.156 local terms energy: -160.960715 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.123 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -595.329288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738995 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.000 local terms energy: -159.360886 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.284 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -593.891146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918834 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.157 local terms energy: -153.845967 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -573.046244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.235204 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.101 local terms energy: -146.403214 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -564.453757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824230 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.043 local terms energy: -144.463780 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -50.337 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -570.672138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047488 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.000 local terms energy: -153.959931 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -560.329704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651867 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.590 local terms energy: -153.053470 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -560.763482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.763482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939866 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.003 local terms energy: -142.498356 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -532.401923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.401923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709682 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -154.651 Base-Backbone interact. energy: 0.576 local terms energy: -126.991881 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -477.803733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.803733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.109599 (E_RNA) where: Base-Base interactions energy: -370.896 where: short stacking energy: -136.826 Base-Backbone interact. energy: 0.900 local terms energy: -108.113403 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -601.794896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999778 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.010 local terms energy: -159.880262 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -598.603848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.603848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004106 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.007 local terms energy: -166.337156 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.951 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -591.799815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984650 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.000 local terms energy: -159.110264 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -582.924506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013269 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -171.633 Base-Backbone interact. energy: 1.285 local terms energy: -152.334684 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -584.114431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300452 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.001 local terms energy: -164.737290 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -566.842731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492372 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.005 local terms energy: -148.055921 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -562.543979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.161429 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.005 local terms energy: -145.433875 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.819899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.916736 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.012 local terms energy: -144.490595 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -566.235942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637088 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.009 local terms energy: -146.830574 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -470.155443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.155443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436149 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -131.273 Base-Backbone interact. energy: -0.887 local terms energy: -117.134308 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -30.305 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -604.706000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.848383 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.008 local terms energy: -169.383227 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.831023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079124 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.006 local terms energy: -164.406749 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.716588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737396 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.005 local terms energy: -164.661229 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -588.066494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259262 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.240 local terms energy: -155.670455 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -45.968 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -580.286902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900743 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.118148 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -563.578326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867848 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.596 local terms energy: -151.402428 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -557.398618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.758210 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.003 local terms energy: -151.767046 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -50.816 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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -553.959345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.537540 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -153.370 Base-Backbone interact. energy: 0.839 local terms energy: -152.695196 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.705 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: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -543.082172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.226007 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.003 local terms energy: -131.670917 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -486.023494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.023494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.973885 (E_RNA) where: Base-Base interactions energy: -358.266 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.729 local terms energy: -128.979271 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.117759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334626 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.004 local terms energy: -169.223177 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.917 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: 304 Temperature: 0.950000 Total energy: -592.115466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.232916 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.003 local terms energy: -149.371445 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -581.564070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.803806 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.161 local terms energy: -162.265171 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -584.256091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.256091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654875 (E_RNA) where: Base-Base interactions energy: -428.563 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.002 local terms energy: -156.090197 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -573.651786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750285 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.006 local terms energy: -148.326028 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.567 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -571.991890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.991890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308394 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.003 local terms energy: -150.762551 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -47.462 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -553.530994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.530994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.914603 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.212 local terms energy: -137.595568 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.699 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -554.053084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.053084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294810 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.024 local terms energy: -139.144730 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -555.320725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.320725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708646 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.044 local terms energy: -144.515372 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -475.222720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.222720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.165165 (E_RNA) where: Base-Base interactions energy: -360.504 where: short stacking energy: -141.406 Base-Backbone interact. energy: 0.849 local terms energy: -118.509509 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -607.734160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.734160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.997369 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.014 local terms energy: -170.266252 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -590.856844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058406 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.002 local terms energy: -153.839522 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.852 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: 305 Temperature: 1.000000 Total energy: -571.559001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.790598 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.168 local terms energy: -154.906171 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.790 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -580.609765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238932 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -152.246748 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.540412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867627 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.003 local terms energy: -146.801781 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -568.324279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572514 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.003 local terms energy: -154.225897 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -559.567225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.937563 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.008 local terms energy: -147.207413 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -532.288783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861882 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.015 local terms energy: -136.839036 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -541.904578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.904578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.061331 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.157 local terms energy: -143.304469 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -475.520642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.520642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.085239 (E_RNA) where: Base-Base interactions energy: -353.492 where: short stacking energy: -121.363 Base-Backbone interact. energy: 0.018 local terms energy: -122.611640 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -592.720327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153130 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.008 local terms energy: -158.675649 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -600.970272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326970 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -170.951 Base-Backbone interact. energy: 1.281 local terms energy: -163.744021 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.745 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -589.746804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008141 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.008 local terms energy: -154.386279 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.285 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -579.093872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374191 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.886991 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -577.080009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.178665 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.000 local terms energy: -153.928059 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -51.406 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: 306 Temperature: 1.150000 Total energy: -588.320517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607897 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.001 local terms energy: -157.204229 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.281 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -549.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.193958 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.002 local terms energy: -153.557176 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -547.832705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160150 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.001 local terms energy: -132.142212 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -549.769404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262677 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.002 local terms energy: -143.675488 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -49.435 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -465.220922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.220922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.795023 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -122.840 Base-Backbone interact. energy: -1.664 local terms energy: -123.823263 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -34.308 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -599.996322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158815 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.001 local terms energy: -153.577876 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -588.544301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636933 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.157 local terms energy: -156.189572 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -47.842 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -595.327565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528818 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.006 local terms energy: -164.831739 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -591.545425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582233 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.122 local terms energy: -162.418123 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.955254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163828 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.002 local terms energy: -155.519711 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.523 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -571.938383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112336 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.002 local terms energy: -149.413458 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -547.101225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.590846 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.004 local terms energy: -135.442238 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -561.978135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.978135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333427 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.006 local terms energy: -145.380239 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -50.187 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -542.714239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001274 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.843 local terms energy: -142.763941 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -479.051792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.051792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.015038 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -130.975 Base-Backbone interact. energy: 2.275 local terms energy: -121.031536 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.199894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269203 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.017 local terms energy: -161.556915 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -592.253624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.253624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462758 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.042 local terms energy: -155.565984 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -597.613665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.613665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712318 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.290 local terms energy: -166.280371 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -51.589 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -585.558492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.558492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806171 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -160.373 Base-Backbone interact. energy: 0.283 local terms energy: -160.088349 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.553 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.304281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621143 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -162.260996 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -51.764 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -577.760012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929967 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.122 local terms energy: -161.036717 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -50.892 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -547.825022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.825022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220811 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -147.667 Base-Backbone interact. energy: 0.389 local terms energy: -145.429904 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -552.647426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.647426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.982085 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.006 local terms energy: -142.281134 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -545.913239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.913239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290950 (E_RNA) where: Base-Base interactions energy: -406.905 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.047 local terms energy: -141.344974 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -490.740116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.740116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.741799 (E_RNA) where: Base-Base interactions energy: -375.997 where: short stacking energy: -136.339 Base-Backbone interact. energy: 2.106 local terms energy: -122.851488 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.589029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.748650 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.000 local terms energy: -166.857750 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.391 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -598.467846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.551069 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.001 local terms energy: -164.794540 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -582.207864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485407 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.156 local terms energy: -157.358057 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.818 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -585.368252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438015 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.008 local terms energy: -156.540938 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -46.856 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -582.624988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.716619 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.010 local terms energy: -153.487482 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -559.367331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191096 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.282 local terms energy: -157.948226 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -548.285914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.285914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.268251 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.005 local terms energy: -146.864705 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -552.805650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175847 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.013 local terms energy: -152.324171 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -45.865 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -553.317300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853060 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.046 local terms energy: -148.532807 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -472.229032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.229032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.485213 (E_RNA) where: Base-Base interactions energy: -354.194 where: short stacking energy: -136.207 Base-Backbone interact. energy: 3.417 local terms energy: -124.707945 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -616.244369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.244369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.334641 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.001 local terms energy: -171.459871 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -50.274 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: 310 Temperature: 0.950000 Total energy: -589.604358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869968 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.002 local terms energy: -151.427246 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.206774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283049 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.000 local terms energy: -149.880292 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.516 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -585.226770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310834 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.001 local terms energy: -155.541205 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -577.745486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991284 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.003 local terms energy: -155.094942 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -569.240977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741929 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.001 local terms energy: -146.661134 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -567.542570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817607 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.001 local terms energy: -157.120093 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -548.177705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.177705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.761050 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.090 local terms energy: -150.940408 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -492.729805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.729805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.017251 (E_RNA) where: Base-Base interactions energy: -372.751 where: short stacking energy: -140.052 Base-Backbone interact. energy: 0.511 local terms energy: -121.777046 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -533.730621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.547391 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.001 local terms energy: -148.874949 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -613.162968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.162968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.467369 (E_RNA) where: Base-Base interactions energy: -449.129 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.336735 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.708 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -596.573989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844743 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.004 local terms energy: -168.876612 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -51.217 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -592.032512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168513 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.005 local terms energy: -159.422859 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -583.087659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931759 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.002 local terms energy: -151.384614 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -576.154572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787977 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.000 local terms energy: -158.240338 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -50.306 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -567.817304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405058 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.002 local terms energy: -155.627989 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.358 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -573.921528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219630 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -145.903108 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -546.866320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566802 (E_RNA) where: Base-Base interactions energy: -411.774 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.053 local terms energy: -135.740695 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -50.154 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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -449.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.348990 (E_RNA) where: Base-Base interactions energy: -332.844 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.919 local terms energy: -122.586165 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -522.772084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103028 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -143.532 Base-Backbone interact. energy: 0.200 local terms energy: -141.394322 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -604.992373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.992373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.325383 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.002 local terms energy: -166.272330 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -604.641235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785923 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.041 local terms energy: -176.851853 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -51.315 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.708759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026484 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.843047 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.599 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: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -583.853337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199212 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.002 local terms energy: -154.000437 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -581.364240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550708 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.282 local terms energy: -155.400827 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.895 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -568.770912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.770912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342609 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.002 local terms energy: -149.576616 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -567.953883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.183415 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.001 local terms energy: -147.595324 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -49.705 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -541.674103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183002 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.181 local terms energy: -148.310301 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -542.008406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.008406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.324684 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.064 local terms energy: -142.081953 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -436.574933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.574933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.057508 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -113.799 Base-Backbone interact. energy: 1.679 local terms energy: -125.010502 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.840489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.840489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.952646 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.002 local terms energy: -171.693229 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -602.528688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656881 (E_RNA) where: Base-Base interactions energy: -446.209 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.049 local terms energy: -156.399073 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.858 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.363958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.363958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664613 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.002 local terms energy: -166.210557 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -578.265289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018387 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.305 local terms energy: -152.476798 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -573.855747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.855747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241981 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.006 local terms energy: -149.677942 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -567.081689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513802 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.004 local terms energy: -143.202276 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -566.612522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751252 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.002 local terms energy: -151.328201 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -537.735119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.735119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.486665 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.071 local terms energy: -134.242423 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -551.212507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.212507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355199 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.243 local terms energy: -129.716850 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -430.269001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.269001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.733604 (E_RNA) where: Base-Base interactions energy: -325.518 where: short stacking energy: -123.466 Base-Backbone interact. energy: 2.356 local terms energy: -118.571929 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 11.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -597.256822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.256822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360952 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.001 local terms energy: -165.410918 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.332 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -600.859430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.875638 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.001 local terms energy: -159.061141 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -589.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965387 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.002 local terms energy: -158.143711 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -596.968168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673945 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.000 local terms energy: -165.230394 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.626 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -578.522665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961420 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.001 local terms energy: -155.595839 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -560.990952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.197997 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.001 local terms energy: -159.879213 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -567.659216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.659216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.084783 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.000 local terms energy: -146.906978 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -533.909388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562092 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.483 local terms energy: -129.671736 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -43.318 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -540.500041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.500041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.914261 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -151.546 Base-Backbone interact. energy: 0.520 local terms energy: -134.453091 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -462.326801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.966567 (E_RNA) where: Base-Base interactions energy: -347.470 where: short stacking energy: -124.796 Base-Backbone interact. energy: 1.096 local terms energy: -118.592977 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -601.367805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.526370 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.001 local terms energy: -156.087511 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.689 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: 315 Temperature: 0.950000 Total energy: -583.893689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.893689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993951 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.018 local terms energy: -150.258742 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.435 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: 315 Temperature: 1.000000 Total energy: -594.823268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395434 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.043 local terms energy: -166.086124 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -586.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.572006 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.003 local terms energy: -149.133212 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -578.367256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734982 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.005 local terms energy: -148.673829 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -575.784595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968961 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.002 local terms energy: -157.393152 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -557.260952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.260952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530425 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.001 local terms energy: -146.919217 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -552.422430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.422430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.995809 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.001 local terms energy: -137.618053 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -528.717749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.717749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.107751 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.026 local terms energy: -140.597341 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -441.409661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.409661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.082413 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -127.658 Base-Backbone interact. energy: -1.331 local terms energy: -109.732164 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -607.557125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.557125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793650 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.000 local terms energy: -164.073829 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.825 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: 316 Temperature: 0.950000 Total energy: -594.716859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973094 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.029 local terms energy: -156.092839 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -596.320728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821910 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.000 local terms energy: -159.461293 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -583.744905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.744905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014519 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.000 local terms energy: -155.665146 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -46.813 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: 316 Temperature: 1.100000 Total energy: -591.805422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.887900 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.002 local terms energy: -163.277311 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -52.252 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.946769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317909 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.631 local terms energy: -154.103997 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -561.455506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031858 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.000 local terms energy: -147.598542 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -547.699634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095003 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.001 local terms energy: -138.887449 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -476.122983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.122983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.570725 (E_RNA) where: Base-Base interactions energy: -350.574 where: short stacking energy: -124.474 Base-Backbone interact. energy: 1.463 local terms energy: -132.459693 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -36.079 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -535.282394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.532200 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.072 local terms energy: -133.401188 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -617.943003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.943003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.112143 (E_RNA) where: Base-Base interactions energy: -448.089 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.002 local terms energy: -170.021646 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -52.350 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.139532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270512 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.001 local terms energy: -160.503514 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.411 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: 317 Temperature: 1.000000 Total energy: -573.456478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566624 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.024 local terms energy: -145.069700 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.033 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -590.292551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728850 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.004 local terms energy: -159.991506 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -584.471764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116001 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.162 local terms energy: -157.532487 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.977 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -566.654624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820659 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.005 local terms energy: -145.753179 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -558.708229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851334 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.001 local terms energy: -150.604400 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -568.552364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219382 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.000 local terms energy: -153.433121 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.667 (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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -453.890036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.890036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803484 (E_RNA) where: Base-Base interactions energy: -331.833 where: short stacking energy: -123.841 Base-Backbone interact. energy: -0.607 local terms energy: -124.363963 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -539.816360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.816360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610798 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.003 local terms energy: -132.266396 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.794 (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: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -601.936913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001044 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.002 local terms energy: -159.136781 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -601.166401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.166401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.255475 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.004 local terms energy: -158.834442 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.861 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: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -578.343935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705456 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.579 local terms energy: -152.178668 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -581.492422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713169 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.001 local terms energy: -160.150421 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.181 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -573.098697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366546 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.001 local terms energy: -155.373135 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -576.185998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443355 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.242 local terms energy: -144.960880 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -551.587619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.587619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.879202 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.001 local terms energy: -140.372202 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -47.119 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: 318 Temperature: 1.250000 Total energy: -557.919036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073264 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.042 local terms energy: -143.505648 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -49.782 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -554.898816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592073 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.002 local terms energy: -143.102401 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -469.323400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.323400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.476557 (E_RNA) where: Base-Base interactions energy: -349.591 where: short stacking energy: -130.961 Base-Backbone interact. energy: -0.683 local terms energy: -121.202743 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -600.303741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413933 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.000 local terms energy: -160.002721 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -49.559 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -587.117558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.260232 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.001 local terms energy: -156.876768 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -583.046413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288013 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.241 local terms energy: -161.607068 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -46.671 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -583.925827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.660131 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.005 local terms energy: -160.222267 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.859150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222920 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.003 local terms energy: -151.445022 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -563.408519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.408519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911586 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.615 local terms energy: -143.257407 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -557.645363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912472 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.012 local terms energy: -147.891791 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -557.276192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.276192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.471780 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.036 local terms energy: -139.327669 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -542.302050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.302050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158321 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.001 local terms energy: -143.090891 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -45.997 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -482.682035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.682035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.195948 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -134.433 Base-Backbone interact. energy: 2.982 local terms energy: -121.338284 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -40.398 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -605.531744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.728754 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.018 local terms energy: -169.576935 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -606.223666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.373439 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.001 local terms energy: -163.936272 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -593.166987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.272048 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -162.167796 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -587.920055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.163880 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.000 local terms energy: -165.352542 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -571.319140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.529608 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.043 local terms energy: -149.948458 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.196 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: 320 Temperature: 1.150000 Total energy: -570.673991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.673991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852836 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.002 local terms energy: -145.162569 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -563.294773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855928 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.239 local terms energy: -145.464245 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -45.987 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -539.326578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.326578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.522514 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.047 local terms energy: -136.886410 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -552.335391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807989 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.578 local terms energy: -144.593363 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -482.679083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.679083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.434189 (E_RNA) where: Base-Base interactions energy: -353.748 where: short stacking energy: -136.302 Base-Backbone interact. energy: -0.608 local terms energy: -129.077947 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -599.522694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.522694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066890 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.001 local terms energy: -162.000479 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -600.474313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581253 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.289 local terms energy: -158.840300 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -51.031 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -588.443857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.443857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671330 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.296 local terms energy: -154.383240 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -566.883792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.883792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329339 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.003 local terms energy: -155.422279 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -566.237004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.237004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.956585 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.102 local terms energy: -147.700196 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -570.137275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690846 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.011 local terms energy: -159.723037 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -566.162842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420547 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -149.637326 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -532.922118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.922118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.294194 (E_RNA) where: Base-Base interactions energy: -395.485 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.006 local terms energy: -138.368468 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -541.925392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.925392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.684854 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -158.245 Base-Backbone interact. energy: 1.381 local terms energy: -138.115389 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.260 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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -476.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987798 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -129.605 Base-Backbone interact. energy: 1.790 local terms energy: -130.074689 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 3.094 (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: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -609.022415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.276027 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.000 local terms energy: -173.451842 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -52.194 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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -594.664488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874605 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.011 local terms energy: -159.669874 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -579.054612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.192866 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.005 local terms energy: -156.395607 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -584.725158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061882 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.000 local terms energy: -164.849905 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.401 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.878261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204234 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -163.771 Base-Backbone interact. energy: 0.810 local terms energy: -158.842037 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -560.269301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.269301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.376875 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.003 local terms energy: -142.791673 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -569.413659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706900 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.041 local terms energy: -151.083418 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -538.956083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.956083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.607994 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -155.483 Base-Backbone interact. energy: 0.021 local terms energy: -138.252001 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -540.500121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.500121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826823 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -150.933 Base-Backbone interact. energy: 1.023 local terms energy: -142.983808 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -458.050192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.027307 (E_RNA) where: Base-Base interactions energy: -351.867 where: short stacking energy: -131.556 Base-Backbone interact. energy: 0.235 local terms energy: -109.394859 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 2.977 (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: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -599.251558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.966756 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.752 local terms energy: -167.272143 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.500 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -590.177130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509233 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.123 local terms energy: -155.474619 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.332 (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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -584.675347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.675347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947634 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.007 local terms energy: -155.648929 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.552 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -585.742239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893295 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.002 local terms energy: -160.899516 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.200 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -581.747787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981117 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.296 local terms energy: -157.828498 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -577.088655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391054 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.003 local terms energy: -159.756692 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -562.620340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.928479 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.001 local terms energy: -152.317689 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.108 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -557.342031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.342031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.770953 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.128 local terms energy: -141.061995 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.503 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -544.944485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.944485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310171 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.004 local terms energy: -140.642218 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -466.827479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.827479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.527944 (E_RNA) where: Base-Base interactions energy: -340.682 where: short stacking energy: -131.959 Base-Backbone interact. energy: -0.666 local terms energy: -129.179648 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -604.601640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.601640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.670433 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.000 local terms energy: -159.230632 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -586.924123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.924123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041090 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.007 local terms energy: -145.874961 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.889 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: 324 Temperature: 1.000000 Total energy: -582.096105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276751 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.002 local terms energy: -159.280066 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -577.542505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215338 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.012 local terms energy: -162.482293 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -591.896479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156205 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.000 local terms energy: -161.092368 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -574.155187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.514371 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.001 local terms energy: -153.860160 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -567.647814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.868886 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.004 local terms energy: -152.953866 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -545.727101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.727101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167187 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.002 local terms energy: -143.740254 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -546.961938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.961938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200388 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.002 local terms energy: -129.624102 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -453.893964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.280384 (E_RNA) where: Base-Base interactions energy: -340.217 where: short stacking energy: -122.860 Base-Backbone interact. energy: 3.138 local terms energy: -118.201043 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -596.859271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903000 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.042 local terms energy: -168.846909 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -594.971543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461686 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.006 local terms energy: -157.436247 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.992 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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -584.846998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006676 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.019 local terms energy: -156.958929 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -597.993253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341006 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.000 local terms energy: -157.515778 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -51.811 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -579.007614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149386 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -164.262 Base-Backbone interact. energy: 0.082 local terms energy: -157.285159 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -580.781672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996031 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -155.654069 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -566.006638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.006638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.128180 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.017 local terms energy: -150.001349 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.147 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -558.965341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173720 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.009 local terms energy: -145.232083 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -539.732039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.168680 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.001 local terms energy: -139.596878 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -43.792 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -487.178663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.178663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.734510 (E_RNA) where: Base-Base interactions energy: -369.956 where: short stacking energy: -132.018 Base-Backbone interact. energy: 6.045 local terms energy: -124.823815 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 1.556 (S_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: 326 Temperature: 0.900000 Total energy: -611.721167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.721167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725072 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.001 local terms energy: -166.770365 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -592.985909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.214508 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.000 local terms energy: -158.142471 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.843 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -596.357785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715039 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.006 local terms energy: -163.406538 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -579.693468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824346 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.203 local terms energy: -156.363875 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.371 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -590.429000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764959 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.002 local terms energy: -157.761267 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -563.843128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.213486 (E_RNA) where: Base-Base interactions energy: -416.158 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -148.511682 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -558.230286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.208871 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.001 local terms energy: -140.955727 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -555.211081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886387 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.001 local terms energy: -150.626515 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -550.010807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.010807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.434417 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.002 local terms energy: -135.602244 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -501.018387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482797 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -134.753 Base-Backbone interact. energy: 0.679 local terms energy: -134.514327 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 1.464 (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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.469178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.469178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.576982 (E_RNA) where: Base-Base interactions energy: -443.062 where: short stacking energy: -171.080 Base-Backbone interact. energy: 0.930 local terms energy: -169.444442 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -595.856990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077974 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -156.380676 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -590.501394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743330 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.411815 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.371 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -580.723203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448480 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.161 local terms energy: -157.628805 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.844957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097888 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.001 local terms energy: -158.791360 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -574.163850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256616 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.007 local terms energy: -157.602414 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -551.954411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.954411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817171 (E_RNA) where: Base-Base interactions energy: -411.458 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.009 local terms energy: -141.415417 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -561.212981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.212981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451366 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.002 local terms energy: -138.438912 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -556.158284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.158284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.513984 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.001 local terms energy: -145.165972 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -510.145872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.145872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.386072 (E_RNA) where: Base-Base interactions energy: -378.122 where: short stacking energy: -141.374 Base-Backbone interact. energy: 1.036 local terms energy: -133.299447 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -597.531063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019024 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.297 local terms energy: -160.102900 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -605.007107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137190 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.042 local terms energy: -168.119183 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -53.077 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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -578.616202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769356 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.001 local terms energy: -157.340585 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -47.823 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -579.376038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635761 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.590 local terms energy: -154.750851 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -576.233942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493095 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.003 local terms energy: -159.647674 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -569.323059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.323059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321460 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -156.313 Base-Backbone interact. energy: 0.418 local terms energy: -155.793157 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.549 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -561.041655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190144 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.001 local terms energy: -153.015435 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -554.739551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136027 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.069 local terms energy: -142.360888 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -555.757637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229287 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.007 local terms energy: -145.884697 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -477.019198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.019198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.764009 (E_RNA) where: Base-Base interactions energy: -348.336 where: short stacking energy: -137.213 Base-Backbone interact. energy: 0.708 local terms energy: -131.136551 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -602.079195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.079195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337712 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.015 local terms energy: -162.190932 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -595.088412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282490 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.001 local terms energy: -153.777716 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -50.356 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -587.698554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.951232 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.001 local terms energy: -161.227108 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -580.480989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.480989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856897 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.198 local terms energy: -154.022887 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -588.635223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.635223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239746 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.043 local terms energy: -162.679768 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -561.957621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.957621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184823 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.361 local terms energy: -146.024369 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -576.248897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.248897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.675544 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.001 local terms energy: -164.253506 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -572.840837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.840837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094812 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -147.450776 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -547.709592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.709592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503032 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.246 local terms energy: -146.675935 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -489.811208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.811208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.665319 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -140.327 Base-Backbone interact. energy: 2.651 local terms energy: -112.261888 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -598.886201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338126 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -170.053730 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -592.122904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.269034 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.073 local terms energy: -153.878626 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.302 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: 330 Temperature: 1.000000 Total energy: -608.066389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253469 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.000 local terms energy: -163.226683 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -583.341459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729475 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.002 local terms energy: -154.773572 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.426 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -570.837632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228204 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.001 local terms energy: -161.166500 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -561.313352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.313352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518494 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.001 local terms energy: -140.092447 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -566.004216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.004216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.275495 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.008 local terms energy: -156.721801 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -554.528169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729605 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.008 local terms energy: -137.943464 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -548.428478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928833 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.001 local terms energy: -150.261100 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -478.686188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.686188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.369843 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -127.794 Base-Backbone interact. energy: 0.395 local terms energy: -128.769079 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -604.260058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.260058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.388294 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.001 local terms energy: -166.465139 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.617 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -592.360496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782821 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.064 local terms energy: -163.796390 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.061288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.092548 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.004 local terms energy: -164.653373 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -577.748827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.287801 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.201 local terms energy: -156.944671 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -571.822709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097308 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.280 local terms energy: -148.315138 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -573.645910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.645910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.890080 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.289 local terms energy: -153.280333 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -46.881 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -555.115124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.115124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392888 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.002 local terms energy: -136.447864 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -556.750719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175488 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.062 local terms energy: -146.974966 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -555.513398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.513398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836390 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.015 local terms energy: -147.213158 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -49.993 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: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -493.116199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.116199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682636 (E_RNA) where: Base-Base interactions energy: -371.975 where: short stacking energy: -132.746 Base-Backbone interact. energy: 0.038 local terms energy: -121.745479 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -592.910536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.910536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181689 (E_RNA) where: Base-Base interactions energy: -439.564 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.020 local terms energy: -154.107937 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -590.991784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268861 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.240 local terms energy: -160.140252 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -582.105709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217786 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.002 local terms energy: -147.808795 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -582.687058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878859 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.002 local terms energy: -153.576969 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -51.296 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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -564.074560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400938 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.003 local terms energy: -140.477893 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -569.455114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788936 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.239 local terms energy: -155.055664 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -562.074990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774731 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.007 local terms energy: -144.269022 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.711 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: 332 Temperature: 1.250000 Total energy: -561.225463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.225463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.272468 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -137.216685 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.949 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -560.537095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.537095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893394 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.002 local terms energy: -140.943929 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -472.565836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.357886 (E_RNA) where: Base-Base interactions energy: -353.290 where: short stacking energy: -130.815 Base-Backbone interact. energy: 0.560 local terms energy: -120.627779 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -598.225497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338728 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.008 local terms energy: -164.628901 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -589.755650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089870 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.306 local terms energy: -157.520016 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -599.060840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319031 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.005 local terms energy: -160.748443 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -581.300851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648268 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.000 local terms energy: -163.636394 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.649232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108116 (E_RNA) where: Base-Base interactions energy: -430.000 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.868 local terms energy: -155.955293 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.944 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: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -569.563846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.563846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879406 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.397 local terms energy: -154.544437 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -559.729439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.729439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881467 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.044 local terms energy: -149.657314 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.862 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -556.831147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378782 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.046 local terms energy: -142.638260 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -541.574470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.574470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949212 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.002 local terms energy: -149.600993 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -471.411055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.411055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.836713 (E_RNA) where: Base-Base interactions energy: -340.471 where: short stacking energy: -126.904 Base-Backbone interact. energy: 0.452 local terms energy: -137.817758 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -602.046655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696334 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.010 local terms energy: -165.442947 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -594.403387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.403387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680440 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.160 local terms energy: -162.350506 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -593.984192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410772 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.002 local terms energy: -164.020920 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -592.379391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565160 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.058 local terms energy: -162.299752 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -575.006184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.091896 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.001 local terms energy: -157.290383 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -48.101 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: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -562.643470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.887978 (E_RNA) where: Base-Base interactions energy: -405.449 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.004 local terms energy: -157.435121 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.965 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -558.512194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766226 (E_RNA) where: Base-Base interactions energy: -413.457 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.001 local terms energy: -145.308330 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.912 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -564.184273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921316 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.003 local terms energy: -154.192865 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -50.832 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -545.261977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385043 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.005 local terms energy: -139.212814 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -491.926894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.505542 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -141.892 Base-Backbone interact. energy: -0.778 local terms energy: -121.267468 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -605.615684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843093 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.003 local terms energy: -164.863282 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -592.598332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063033 (E_RNA) where: Base-Base interactions energy: -429.755 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.000 local terms energy: -163.307266 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -593.158053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.314659 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.005 local terms energy: -156.156262 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -588.032559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.032559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286837 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.003 local terms energy: -161.179138 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -584.538738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.867566 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -156.927354 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -572.565885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061248 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.002 local terms energy: -156.109455 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -47.578 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.883422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189069 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.001 local terms energy: -135.479875 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.090 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -552.886447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.886447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074909 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.166 local terms energy: -136.359482 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -552.750132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214627 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.001 local terms energy: -142.202075 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -489.690484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.690484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.580347 (E_RNA) where: Base-Base interactions energy: -369.441 where: short stacking energy: -136.791 Base-Backbone interact. energy: 1.700 local terms energy: -126.839503 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 4.890 (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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.340473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557162 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.002 local terms energy: -161.469638 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -49.241 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: 336 Temperature: 0.950000 Total energy: -599.709740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872444 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.006 local terms energy: -165.334717 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -589.261241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.489071 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.000 local terms energy: -154.274761 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -575.217055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.403481 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.010 local terms energy: -156.032049 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -593.154284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345659 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.001 local terms energy: -162.851031 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -572.281302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.341504 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.008 local terms energy: -146.130282 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.375705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872824 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.008 local terms energy: -152.359973 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -552.303804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.303804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629851 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.010 local terms energy: -142.574707 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -564.972876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185904 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -156.577 Base-Backbone interact. energy: 0.236 local terms energy: -149.907194 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -474.949877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.703651 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.769 local terms energy: -126.039755 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -599.722983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102689 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.123 local terms energy: -161.479321 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -599.504648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673765 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.008 local terms energy: -160.640607 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -588.078111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112441 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.000 local terms energy: -156.425759 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.483 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -595.681345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861359 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.000 local terms energy: -161.063944 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -49.969 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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -571.584711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794878 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.016 local terms energy: -156.084672 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -47.269 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -573.511421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676548 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.413 local terms energy: -143.680160 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -562.183437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.183437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376868 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.053 local terms energy: -145.150308 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -49.448 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -559.960381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.960381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.429711 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.002 local terms energy: -143.133350 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -537.847515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.649311 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -154.165 Base-Backbone interact. energy: 0.186 local terms energy: -137.922239 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -45.741 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -482.635896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.635896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.318890 (E_RNA) where: Base-Base interactions energy: -364.712 where: short stacking energy: -138.522 Base-Backbone interact. energy: 1.137 local terms energy: -119.743220 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -600.162611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349346 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.002 local terms energy: -164.065694 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.750 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: 338 Temperature: 0.950000 Total energy: -595.352788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607557 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -166.630 Base-Backbone interact. energy: 0.748 local terms energy: -166.481136 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -584.725919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931736 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.000 local terms energy: -152.729409 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -580.658895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124191 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.004 local terms energy: -165.892235 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -579.628328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725490 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.430 local terms energy: -158.759253 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -565.951991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420782 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.051 local terms energy: -148.510584 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -561.571861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.571861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.917195 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.002 local terms energy: -153.144799 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -548.511018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.637287 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.026 local terms energy: -136.818599 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -45.719 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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -539.953433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.953433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336507 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.007 local terms energy: -142.341374 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.468 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -486.791749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.061171 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.960 local terms energy: -127.809255 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 2.269 (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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -597.898888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329246 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.008 local terms energy: -166.012278 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -593.266633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460371 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.029 local terms energy: -160.157377 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -585.028704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224316 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.053 local terms energy: -151.462345 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -590.966550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139014 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.003 local terms energy: -155.713594 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -576.121461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229201 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.004 local terms energy: -148.479279 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.928 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -563.325302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855863 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.003 local terms energy: -148.764050 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -566.115129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.677643 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.001 local terms energy: -148.950687 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -568.925224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.925224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228291 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.003 local terms energy: -146.795080 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.828 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -534.838449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.838449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031908 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.004 local terms energy: -135.699645 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -461.544888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.544888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.067756 (E_RNA) where: Base-Base interactions energy: -347.856 where: short stacking energy: -130.388 Base-Backbone interact. energy: 1.775 local terms energy: -117.986598 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -597.997121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315807 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.126 local terms energy: -162.792182 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -50.659 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -594.172051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.172051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348647 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.002 local terms energy: -154.699997 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.200 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: 340 Temperature: 1.000000 Total energy: -587.655190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.655190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896833 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.001 local terms energy: -162.457812 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.362 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.117085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152882 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.002 local terms energy: -156.552381 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -573.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917553 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.002 local terms energy: -136.317508 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.866 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -575.525386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201549 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.002 local terms energy: -156.527665 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -565.905300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.905300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.231697 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -160.793 Base-Backbone interact. energy: 0.877 local terms energy: -152.049804 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -557.862895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373933 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.140 local terms energy: -152.643772 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -533.633822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.633822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291830 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.536 local terms energy: -136.222905 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -471.557972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.557972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.117820 (E_RNA) where: Base-Base interactions energy: -352.388 where: short stacking energy: -135.329 Base-Backbone interact. energy: 0.966 local terms energy: -122.695741 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -601.506311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.689269 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.005 local terms energy: -168.218413 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -599.336372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771331 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.001 local terms energy: -159.475328 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -595.945606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346346 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.001 local terms energy: -159.890808 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.722 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -587.763567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042300 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.002 local terms energy: -152.738308 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.328 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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -574.921790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999350 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.007 local terms energy: -154.934358 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -572.554045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815087 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.280 local terms energy: -157.612808 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -555.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877631 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.157 local terms energy: -145.278812 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -554.709616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974691 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -156.603 Base-Backbone interact. energy: 1.498 local terms energy: -149.449280 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -548.449166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.449166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.964189 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.290 local terms energy: -142.169935 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -451.475560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.475560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.430165 (E_RNA) where: Base-Base interactions energy: -334.943 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.690 local terms energy: -119.796946 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 3.955 (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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -606.475037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.825065 (E_RNA) where: Base-Base interactions energy: -443.003 where: short stacking energy: -170.693 Base-Backbone interact. energy: 0.266 local terms energy: -164.088224 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.754 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -593.803720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857265 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.001 local terms energy: -161.281499 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -594.044311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.044311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092956 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.000 local terms energy: -158.438381 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -577.224726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541922 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.241 local terms energy: -155.989599 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -573.563622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065927 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.013 local terms energy: -155.597112 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -570.380294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.380294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619585 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.054956 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -560.416916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.820491 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.045 local terms energy: -137.228616 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -49.872 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -543.126617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.855835 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.002 local terms energy: -147.548498 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -549.632133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.041653 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.016 local terms energy: -133.432281 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -464.705102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.705102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.540472 (E_RNA) where: Base-Base interactions energy: -345.292 where: short stacking energy: -130.127 Base-Backbone interact. energy: -0.217 local terms energy: -121.031882 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -594.830011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982178 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.002 local terms energy: -172.674169 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -50.341 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.561102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.561102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743512 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.372 local terms energy: -163.562803 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -600.206478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409341 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.002 local terms energy: -156.058138 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -584.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.210091 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.005 local terms energy: -158.931043 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.918 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -566.219838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413308 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.001 local terms energy: -144.199102 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -47.147 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.916807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.916807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186921 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.001 local terms energy: -151.045747 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -556.635351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.635351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.140727 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.009 local terms energy: -150.653941 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -565.422141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.422141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.712532 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.000 local terms energy: -148.864602 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.189 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: 343 Temperature: 1.300000 Total energy: -537.850501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051999 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -144.613 Base-Backbone interact. energy: 0.028 local terms energy: -150.761940 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -463.041982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.041982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.895064 (E_RNA) where: Base-Base interactions energy: -337.418 where: short stacking energy: -125.541 Base-Backbone interact. energy: 4.130 local terms energy: -134.607395 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.278166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333705 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.001 local terms energy: -165.920969 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.832 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -592.479963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811330 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.002 local terms energy: -167.932794 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -49.593 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: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -593.179287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.179287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306008 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -170.342 Base-Backbone interact. energy: 0.735 local terms energy: -159.135057 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.929 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -583.637079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011328 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.122 local terms energy: -161.606931 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -573.854951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166637 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.001 local terms energy: -159.754575 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -574.741774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.741774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059790 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.003 local terms energy: -156.075928 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.439 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: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -560.211677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.211677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.036699 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.002 local terms energy: -151.199213 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.728 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -541.840588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.840588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618427 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.001 local terms energy: -146.737943 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -555.802073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.802073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159375 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.031 local terms energy: -146.348202 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -457.283813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.283813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.116238 (E_RNA) where: Base-Base interactions energy: -343.335 where: short stacking energy: -129.633 Base-Backbone interact. energy: 0.522 local terms energy: -116.302872 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -608.379238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538060 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.043 local terms energy: -174.484294 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -50.898 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -597.994860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.994860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.293115 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.155 local terms energy: -170.454462 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -51.418 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.786505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142953 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -161.022082 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -46.610 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -580.514081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969980 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -163.656 Base-Backbone interact. energy: 0.121 local terms energy: -158.628894 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.353 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -570.000298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.103526 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.210 local terms energy: -148.416447 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -579.684284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.684284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.218339 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.003 local terms energy: -152.762449 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -49.004 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -559.702347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220568 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.005 local terms energy: -148.274344 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -560.300295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.300295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489610 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.009 local terms energy: -150.615026 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -548.546758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809159 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.001 local terms energy: -138.021895 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -45.896 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -486.594896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.594896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.897430 (E_RNA) where: Base-Base interactions energy: -367.876 where: short stacking energy: -134.167 Base-Backbone interact. energy: 2.397 local terms energy: -123.418351 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 2.303 (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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -604.731336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904487 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.009 local terms energy: -170.207414 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -53.852 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -594.594191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.939613 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.001 local terms energy: -161.357080 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -586.553330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803016 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.004 local terms energy: -160.509596 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -50.803 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.287488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.933209 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -168.496 Base-Backbone interact. energy: 0.422 local terms energy: -154.661170 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -562.644205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080241 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.002 local terms energy: -153.776096 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.236 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -570.879572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178245 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.048 local terms energy: -159.119265 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -49.760 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: 346 Temperature: 1.200000 Total energy: -556.573319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.947395 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.011 local terms energy: -149.644201 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.981 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: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -561.153724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.153724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603001 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -148.702534 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -551.788486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712095 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.070 local terms energy: -151.227037 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -474.316479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.316479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.261684 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -137.454 Base-Backbone interact. energy: 3.376 local terms energy: -128.586464 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 1.945 (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: 347 Temperature: 0.900000 Total energy: -611.673089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.673089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737533 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.156 local terms energy: -168.446431 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.261713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735489 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.001 local terms energy: -172.454243 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -52.327 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -593.231009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.231009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.389991 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.001 local terms energy: -159.127000 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -576.039333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423523 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.003 local terms energy: -154.891317 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.210 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: 347 Temperature: 1.100000 Total energy: -579.225662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547767 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.001 local terms energy: -151.125995 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.202962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416372 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.285 local terms energy: -154.868707 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -570.716800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.716800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228901 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.000 local terms energy: -158.532223 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.323 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -557.192632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.192632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508290 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.015 local terms energy: -151.880136 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -49.162 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -537.855377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466132 (E_RNA) where: Base-Base interactions energy: -399.824 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.008 local terms energy: -138.634333 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -468.182100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.182100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861879 (E_RNA) where: Base-Base interactions energy: -353.707 where: short stacking energy: -135.510 Base-Backbone interact. energy: -1.165 local terms energy: -118.856850 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -603.473051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807154 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.002 local terms energy: -173.414545 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -51.876 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.794889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055038 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.001 local terms energy: -168.117042 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -50.767 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -589.699411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.991371 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.001 local terms energy: -157.409704 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.354 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -578.190424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.236245 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -140.577452 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -575.555480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963384 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.003 local terms energy: -148.078427 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -49.941 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: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -565.064894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.064894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.722515 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.005 local terms energy: -141.617129 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.647 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -553.284747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725039 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.003 local terms energy: -146.250507 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -554.356632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506173 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.003 local terms energy: -141.152912 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -557.187203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.333758 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.005 local terms energy: -147.091776 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -458.435644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.435644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.869731 (E_RNA) where: Base-Base interactions energy: -338.865 where: short stacking energy: -133.900 Base-Backbone interact. energy: 1.853 local terms energy: -122.857812 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -602.149880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.296725 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.001 local terms energy: -163.753594 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.767 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -600.286137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.286137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.430705 (E_RNA) where: Base-Base interactions energy: -438.212 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.010 local terms energy: -162.208249 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.043 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: 349 Temperature: 1.000000 Total energy: -588.882439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117045 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.122 local terms energy: -163.473485 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.544 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -584.893299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.893299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143812 (E_RNA) where: Base-Base interactions energy: -427.572 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.004 local terms energy: -157.567281 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -49.574 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: 349 Temperature: 1.100000 Total energy: -576.957962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.824779 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.282 local terms energy: -157.773964 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.336 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -559.526741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908825 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -158.145 Base-Backbone interact. energy: 2.092 local terms energy: -146.366406 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -46.961 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -557.964398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.266605 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -156.679 Base-Backbone interact. energy: 0.605 local terms energy: -152.330508 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -554.348602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659213 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.028 local terms energy: -149.235045 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -544.023284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547785 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.082 local terms energy: -130.630743 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -436.339171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.339171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.706432 (E_RNA) where: Base-Base interactions energy: -329.293 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.244 local terms energy: -112.169492 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -594.998176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.998176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318177 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.002 local terms energy: -158.577095 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.147 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -602.902600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.902600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046079 (E_RNA) where: Base-Base interactions energy: -444.376 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.042 local terms energy: -158.628657 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -589.668718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.860857 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.000 local terms energy: -152.250079 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -48.535 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -580.853499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408413 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.002 local terms energy: -163.003710 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -577.704078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.704078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937084 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.042 local terms energy: -156.210825 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -577.055067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423190 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.000 local terms energy: -151.714933 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -572.919492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.919492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325932 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.005 local terms energy: -151.204285 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -551.676663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.676663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022889 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.009 local terms energy: -149.395032 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.056 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: 350 Temperature: 1.300000 Total energy: -541.264656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.264656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319701 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.007 local terms energy: -132.107792 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -467.163543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.163543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.613173 (E_RNA) where: Base-Base interactions energy: -347.399 where: short stacking energy: -132.637 Base-Backbone interact. energy: 2.386 local terms energy: -124.600536 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -597.472381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613177 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.041 local terms energy: -169.043164 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -603.756145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841401 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.001 local terms energy: -164.602901 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -593.281714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.281714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.401628 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.041 local terms energy: -161.312403 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -51.793 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -588.906606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146865 (E_RNA) where: Base-Base interactions energy: -439.856 where: short stacking energy: -173.418 Base-Backbone interact. energy: -0.001 local terms energy: -149.289852 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.005 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -578.268972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533113 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.002 local terms energy: -151.113253 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -51.099 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -563.618833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.026450 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.010 local terms energy: -152.135903 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -569.361055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.361055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.701120 (E_RNA) where: Base-Base interactions energy: -420.023 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.156 local terms energy: -149.868469 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -562.897799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246527 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.001 local terms energy: -144.744722 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -543.788977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.788977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.874465 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.003 local terms energy: -136.390239 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -48.251 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -438.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.156909 (E_RNA) where: Base-Base interactions energy: -325.595 where: short stacking energy: -126.666 Base-Backbone interact. energy: 2.529 local terms energy: -118.090995 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -606.955252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172209 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.001 local terms energy: -168.728488 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -50.548 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: 352 Temperature: 0.950000 Total energy: -598.352950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672032 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.001 local terms energy: -163.199756 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -587.742310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042078 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.157 local terms energy: -157.525444 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -584.767554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118207 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.001 local terms energy: -156.326178 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.152 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: 352 Temperature: 1.100000 Total energy: -581.042852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175797 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.017 local terms energy: -159.599746 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -580.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967384 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.005 local terms energy: -152.484590 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -560.394406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637677 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.307 local terms energy: -147.210795 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -564.841472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.841472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.226654 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.012 local terms energy: -145.430211 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -49.785 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -544.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341909 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.331 local terms energy: -138.532371 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -440.207972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.207972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.246991 (E_RNA) where: Base-Base interactions energy: -340.072 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.838 local terms energy: -105.337094 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.394230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.550479 (E_RNA) where: Base-Base interactions energy: -447.894 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -165.905249 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -598.142368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435873 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.006 local terms energy: -164.608045 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.528304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.731067 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.001 local terms energy: -159.660471 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -46.898 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -582.220959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432235 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.002 local terms energy: -158.718791 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -587.163784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.586627 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.001 local terms energy: -155.845955 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -48.249 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -562.551781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.551781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926538 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.158 local terms energy: -146.334211 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -556.719524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.719524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544121 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.011 local terms energy: -154.968064 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -48.669 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -552.820704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.079790 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.123 local terms energy: -147.298713 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -549.052990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.532496 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.019 local terms energy: -136.309031 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -45.630 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -427.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.015076 (E_RNA) where: Base-Base interactions energy: -312.330 where: short stacking energy: -116.644 Base-Backbone interact. energy: 2.382 local terms energy: -120.067128 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 2.753 (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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -616.898965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.898965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.116725 (E_RNA) where: Base-Base interactions energy: -452.411 where: short stacking energy: -179.088 Base-Backbone interact. energy: -0.168 local terms energy: -165.132719 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -592.735539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981012 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.004 local terms energy: -158.974604 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -591.359466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529142 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.004 local terms energy: -159.407420 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.711 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -580.121273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.121273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266112 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.696696 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.750514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863411 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.001 local terms energy: -148.395458 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.467 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -567.141219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721536 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.002 local terms energy: -141.520610 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.753 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: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -568.882659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136907 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.005 local terms energy: -152.241939 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.770 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -565.260450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372575 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.003 local terms energy: -154.373032 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.880 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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -431.833271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.833271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.255662 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -125.620 Base-Backbone interact. energy: 3.336 local terms energy: -120.061242 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -537.144452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.351059 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.002 local terms energy: -144.987251 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -608.586358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783629 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.430505 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -594.767885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901175 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.002 local terms energy: -153.683188 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -583.158844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.158844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083275 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.013 local terms energy: -157.226223 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -48.000 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -588.023727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.023727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522599 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.000 local terms energy: -160.648904 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -581.733794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899787 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.001 local terms energy: -159.976575 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -566.428177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.428177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670790 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.003 local terms energy: -150.987774 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.972 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: 355 Temperature: 1.200000 Total energy: -569.564694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937543 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.000 local terms energy: -148.570431 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -557.395168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.395168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771156 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -141.511503 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -439.190457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.190457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.971375 (E_RNA) where: Base-Base interactions energy: -312.236 where: short stacking energy: -125.691 Base-Backbone interact. energy: -1.252 local terms energy: -130.482782 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -532.325047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.325047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.496204 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.239 local terms energy: -142.859491 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -600.634995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830546 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.000 local terms energy: -165.837417 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.876802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223246 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.003 local terms energy: -163.284646 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -50.201 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -589.034896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526864 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -168.169652 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -581.431947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609985 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.000 local terms energy: -155.417061 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -583.774282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914772 (E_RNA) where: Base-Base interactions energy: -427.857 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.002 local terms energy: -156.308822 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -568.734753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252756 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -140.861528 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -571.589608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.814915 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.002 local terms energy: -156.370279 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -546.732854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.732854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.177233 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.003 local terms energy: -142.684643 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -552.360860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.067303 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.157 local terms energy: -145.245524 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -436.835299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.835299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.950283 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.407 local terms energy: -123.838983 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 3.115 (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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.449648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.579140 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.000 local terms energy: -170.231137 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.228864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.228864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557278 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -168.016 Base-Backbone interact. energy: 0.518 local terms energy: -167.520625 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -52.599 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -586.393380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517465 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.003 local terms energy: -166.143309 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.317 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -587.005296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186680 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.003 local terms energy: -162.007783 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -588.416798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.416798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578293 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.001 local terms energy: -156.938931 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -572.235744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592499 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.002 local terms energy: -156.002062 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -48.776 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -561.959806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424579 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.123 local terms energy: -138.354012 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -549.468729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688367 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.125 local terms energy: -134.304191 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -540.478210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.130475 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.001 local terms energy: -145.720414 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -418.408937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.408937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.193309 (E_RNA) where: Base-Base interactions energy: -317.043 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.576 local terms energy: -105.574340 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 4.784 (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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.489905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.657065 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.305 local terms energy: -170.756809 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -591.699890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.818015 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.002 local terms energy: -159.667697 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -579.638801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801407 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.001 local terms energy: -149.717277 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -584.618552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781290 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.000 local terms energy: -155.030561 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -578.197360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.852779 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.528 local terms energy: -150.783802 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -50.730 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -578.545884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781635 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.001 local terms energy: -154.221891 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -539.794054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.962995 (E_RNA) where: Base-Base interactions energy: -391.576 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.004 local terms energy: -148.383429 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -541.547033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.547033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163314 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.135 local terms energy: -140.363650 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -542.678938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.899059 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.240 local terms energy: -127.794166 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -391.480055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.480055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.440141 (E_RNA) where: Base-Base interactions energy: -292.368 where: short stacking energy: -110.879 Base-Backbone interact. energy: 0.431 local terms energy: -105.503303 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 5.960 (S_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: 359 Temperature: 0.900000 Total energy: -607.571292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785933 (E_RNA) where: Base-Base interactions energy: -442.980 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.001 local terms energy: -164.995275 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.270504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448806 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.002 local terms energy: -165.471582 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.172 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -593.901670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037639 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -174.312 Base-Backbone interact. energy: -0.001 local terms energy: -155.174153 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -589.835491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.247082 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.002 local terms energy: -167.222332 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -52.674 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -576.503151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815679 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.043 local terms energy: -159.323513 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -564.983760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.651581 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.442 local terms energy: -146.581688 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.166 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -561.141918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.230319 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.002 local terms energy: -138.540042 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -554.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617698 (E_RNA) where: Base-Base interactions energy: -411.805 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.001 local terms energy: -143.802253 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -547.687899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032852 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.011 local terms energy: -142.886479 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -403.251838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.251838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.172427 (E_RNA) where: Base-Base interactions energy: -289.254 where: short stacking energy: -100.462 Base-Backbone interact. energy: -1.444 local terms energy: -116.475205 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.614489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.614489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906999 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.042 local terms energy: -168.592143 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -51.886 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -593.177595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.177595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.779882 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.824194 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.213 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: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -591.722922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901865 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.002 local terms energy: -161.226845 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -582.790510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.790510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938626 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.151 local terms energy: -159.595684 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -563.243028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562878 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.198 local terms energy: -144.914465 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -568.499556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965750 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.057 local terms energy: -152.444014 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -571.581397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.581397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.707294 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.001 local terms energy: -147.321040 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -544.892918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.892918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035010 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.001 local terms energy: -143.853147 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -560.871459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433806 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.000 local terms energy: -152.576467 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -410.439625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.439625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.016761 (E_RNA) where: Base-Base interactions energy: -292.395 where: short stacking energy: -118.340 Base-Backbone interact. energy: 2.337 local terms energy: -124.958189 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 4.577 (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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -603.846521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038779 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.004 local terms energy: -163.966429 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -52.019 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -604.830456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869893 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.001 local terms energy: -166.123096 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.476 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -591.156998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489594 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.000 local terms energy: -162.122917 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -586.262506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911816 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.005 local terms energy: -160.255299 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -50.249 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -584.283206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.400307 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.001 local terms energy: -162.733266 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -50.196 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -563.489291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.489291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973492 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.633 local terms energy: -138.618328 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -576.647557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839911 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.005 local terms energy: -154.719777 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.380 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -560.284866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012645 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.002 local terms energy: -150.794314 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -542.315027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.315027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470856 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.002 local terms energy: -131.183890 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.472 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -420.596110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.596110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.199741 (E_RNA) where: Base-Base interactions energy: -308.378 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.123 local terms energy: -116.698647 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 4.604 (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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -603.265824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.371560 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.002 local terms energy: -165.215471 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.031 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -600.795552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.795552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.926452 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -165.782722 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.238 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: -593.042418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291639 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.001 local terms energy: -160.414770 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -50.946 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: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -583.314415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463922 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.002 local terms energy: -157.588371 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.969272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.245062 (E_RNA) where: Base-Base interactions energy: -410.876 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.005 local terms energy: -156.364262 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -571.473501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.473501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654073 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.000 local terms energy: -149.024693 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -566.640707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.640707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794673 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -163.541 Base-Backbone interact. energy: 0.196 local terms energy: -141.675777 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -47.145 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -552.485960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853722 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -157.887 Base-Backbone interact. energy: 0.731 local terms energy: -139.162150 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -556.697323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.697323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000797 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.002 local terms energy: -147.241647 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.904 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -387.764523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.764523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.153402 (E_RNA) where: Base-Base interactions energy: -284.482 where: short stacking energy: -103.269 Base-Backbone interact. energy: 0.614 local terms energy: -110.285063 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 6.389 (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: 363 Temperature: 0.900000 Total energy: -606.432386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.651253 (E_RNA) where: Base-Base interactions energy: -447.546 where: short stacking energy: -171.447 Base-Backbone interact. energy: 0.070 local terms energy: -159.175007 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -604.597962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738476 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.003 local terms energy: -170.629163 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -50.798 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -597.925376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058843 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.243 local terms energy: -163.130342 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -578.330748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640212 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.282 local terms energy: -152.301771 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -577.494673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.729642 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -149.706077 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -567.113840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.359133 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.015 local terms energy: -149.445111 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.664 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -564.073522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.522558 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.001 local terms energy: -152.349246 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.825981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320402 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.280 local terms energy: -146.334467 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -49.593 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -554.607178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.955667 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.003 local terms energy: -136.812447 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -366.662990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.662990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.325992 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -100.617 Base-Backbone interact. energy: -0.006 local terms energy: -114.073786 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -601.466181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.466181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755213 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -175.930 Base-Backbone interact. energy: -0.007 local terms energy: -165.790742 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -594.569270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917352 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.002 local terms energy: -163.440734 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -587.802273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067599 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.001 local terms energy: -159.673372 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.817947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117497 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.004 local terms energy: -149.197035 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.814144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208133 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.013 local terms energy: -159.450541 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -562.074998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308765 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.010 local terms energy: -142.067571 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -558.815571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.815571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200118 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.002 local terms energy: -151.219052 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -46.506 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -556.081016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292110 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.000 local terms energy: -140.386092 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -556.444132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.444132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677536 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.016 local terms energy: -147.903788 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.173 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -373.709759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.709759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.046453 (E_RNA) where: Base-Base interactions energy: -273.581 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.357 local terms energy: -113.108304 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 13.337 (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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -610.094000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.094000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.269968 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.003 local terms energy: -168.702947 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -596.808319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066716 (E_RNA) where: Base-Base interactions energy: -434.104 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.002 local terms energy: -163.224317 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -590.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077797 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.000 local terms energy: -153.797671 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.189 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -583.211224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.211224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586670 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.002 local terms energy: -163.309696 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.543 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -575.279581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.279581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702210 (E_RNA) where: Base-Base interactions energy: -430.299 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.015 local terms energy: -145.388321 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -49.627 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -580.300687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571044 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.001 local terms energy: -157.149345 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -560.507085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.162331 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.003 local terms energy: -142.672910 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -572.633488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189404 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.803 local terms energy: -153.063083 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.690 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -538.034625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974089 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.003 local terms energy: -141.626543 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -352.949099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.949099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.501816 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -92.698 Base-Backbone interact. energy: -1.064 local terms energy: -96.901485 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 11.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.643823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.643823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004692 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.041 local terms energy: -167.658620 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -51.682 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -602.711467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076740 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.042 local terms energy: -169.598748 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.204 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -595.588838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.588838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860245 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.174 local terms energy: -154.063958 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.716 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.784415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.784415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.158424 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.001 local terms energy: -145.434883 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -583.874996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011904 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.001 local terms energy: -161.882567 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -53.043 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -560.154499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.154499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838163 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.015 local terms energy: -151.782393 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -566.171935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.171935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423525 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.001 local terms energy: -144.960500 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -572.635853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.635853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952216 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.008 local terms energy: -151.098730 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -46.627 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: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -547.074089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.074089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.467718 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.002 local terms energy: -141.901893 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -439.331845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.331845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.957135 (E_RNA) where: Base-Base interactions energy: -319.681 where: short stacking energy: -116.599 Base-Backbone interact. energy: 0.111 local terms energy: -122.387890 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.625 (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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -597.243655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251543 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.001 local terms energy: -164.671573 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.396 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -599.264910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.264910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329653 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.000 local terms energy: -166.323530 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.174 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -583.423968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844523 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.065302 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -593.736911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882423 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.006 local terms energy: -162.875969 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.672 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -574.459267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804118 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.002 local terms energy: -153.703994 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -50.084 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -572.043051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.043051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328335 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.001 local terms energy: -146.927494 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -555.218873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604730 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.042 local terms energy: -142.342416 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.267 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -553.163479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.163479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.306314 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.005 local terms energy: -143.331179 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -539.242644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.242644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.630495 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -147.185 Base-Backbone interact. energy: 0.884 local terms energy: -139.591100 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.617 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -477.786660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.786660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.556894 (E_RNA) where: Base-Base interactions energy: -359.876 where: short stacking energy: -138.466 Base-Backbone interact. energy: 0.518 local terms energy: -119.198493 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -609.167652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.167652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.488607 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.001 local terms energy: -168.108452 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -52.937 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: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -592.429701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648797 (E_RNA) where: Base-Base interactions energy: -444.016 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.002 local terms energy: -148.630873 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.475 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -591.230213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443607 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.000 local terms energy: -156.451109 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -586.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915884 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.010 local terms energy: -156.674968 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.659 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -572.184802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514681 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.001 local terms energy: -154.100849 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -47.355 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -565.110129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556911 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.002 local terms energy: -142.308557 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -563.442304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.670908 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.004 local terms energy: -141.896555 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -546.989312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452712 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.244 local terms energy: -132.824619 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -476.282914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.282914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.022786 (E_RNA) where: Base-Base interactions energy: -360.525 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.195 local terms energy: -117.302540 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -538.484265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.667045 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.124 local terms energy: -126.578810 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.177 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -607.657247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886176 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.339 local terms energy: -165.907673 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -603.162843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.162843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688593 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.290 local terms energy: -168.474006 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.474 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.704751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826371 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.004 local terms energy: -152.440934 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -51.484 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -585.422872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852195 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.055 local terms energy: -164.156175 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -560.739949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.877340 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.007 local terms energy: -141.406997 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -46.177 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -572.114270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.889238 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.000 local terms energy: -157.079763 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -552.974289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.974289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335053 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.002 local terms energy: -143.908775 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -548.831241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.383350 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -127.760325 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -488.624849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.624849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946343 (E_RNA) where: Base-Base interactions energy: -369.150 where: short stacking energy: -138.262 Base-Backbone interact. energy: 2.582 local terms energy: -123.378625 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -36.809 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: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -529.790890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555069 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.003 local terms energy: -144.565255 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -609.484738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.484738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610361 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.041 local terms energy: -172.166293 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -50.968 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.007626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.112409 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.006 local terms energy: -165.753304 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.860495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171610 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.001 local terms energy: -157.147049 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -590.030445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094394 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.000 local terms energy: -154.623151 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -577.991685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836879 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.001 local terms energy: -157.245430 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -47.899 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -569.175232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272443 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.012 local terms energy: -148.140970 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -47.509 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -553.391643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.556680 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.002 local terms energy: -134.338561 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -546.156812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.527421 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.001 local terms energy: -140.413315 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -549.089201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.546076 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.002 local terms energy: -146.341352 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -477.684567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.684567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.105091 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -136.251 Base-Backbone interact. energy: 1.276 local terms energy: -117.120711 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -610.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.194723 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.001 local terms energy: -166.124124 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.519 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.153103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.296071 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -158.007465 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -588.658393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918651 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.157 local terms energy: -157.032234 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.530675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670617 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.011 local terms energy: -164.021547 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.929 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -584.475684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615200 (E_RNA) where: Base-Base interactions energy: -430.329 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.001 local terms energy: -154.284545 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -50.470 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -565.276891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.399846 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.122 local terms energy: -157.092398 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -566.220593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546587 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.002 local terms energy: -135.457693 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -549.459434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.459434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832626 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.380 local terms energy: -144.196582 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -538.888814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.888814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155478 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.002 local terms energy: -145.899930 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -477.158995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.158995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.026999 (E_RNA) where: Base-Base interactions energy: -353.458 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.010 local terms energy: -124.559856 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.394 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -599.617778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681284 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.002 local terms energy: -156.082752 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -594.402267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634469 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.213 local terms energy: -152.097485 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -585.099622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.099622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.459922 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -166.597 Base-Backbone interact. energy: 0.063 local terms energy: -158.990006 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -590.435755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688999 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.001 local terms energy: -151.787640 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -569.170868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402663 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.240 local terms energy: -147.795975 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -567.732472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433231 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.002 local terms energy: -154.060151 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.288 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -570.593391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768312 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.001 local terms energy: -146.073584 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -541.238131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.739404 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.340 local terms energy: -143.353132 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -536.689984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.689984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093286 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.005 local terms energy: -138.801213 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -469.469903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.469903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.709646 (E_RNA) where: Base-Base interactions energy: -353.316 where: short stacking energy: -134.347 Base-Backbone interact. energy: 0.722 local terms energy: -119.115818 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -601.858251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241275 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.597 local terms energy: -167.321260 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -602.541187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.541187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927098 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.001 local terms energy: -168.726097 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -602.762977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.762977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846591 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.005 local terms energy: -164.113365 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.976107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153610 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.575 local terms energy: -158.450098 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -570.572515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.779312 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.007 local terms energy: -155.833185 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.198 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: 373 Temperature: 1.150000 Total energy: -572.054846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276532 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.038 local terms energy: -146.279401 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -565.837610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332727 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.001 local terms energy: -150.467591 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.217 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -561.776831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.776831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.312097 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.000 local terms energy: -145.188517 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -553.106177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.365981 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.002 local terms energy: -143.753591 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -480.926114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.926114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.063372 (E_RNA) where: Base-Base interactions energy: -364.837 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.301 local terms energy: -116.925568 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -605.797080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.797080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.036022 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.000 local terms energy: -166.820125 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.786685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019780 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.003 local terms energy: -175.497206 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.610 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -590.046171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196943 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.000 local terms energy: -158.129015 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -587.930467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.930467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121472 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.168 local terms energy: -162.459306 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -584.296419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497936 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -158.652 Base-Backbone interact. energy: 0.234 local terms energy: -153.919722 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.011573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.011573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345293 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.012 local terms energy: -155.276456 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.521 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -562.302235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.499923 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.002 local terms energy: -152.637754 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -49.241 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -557.719392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319534 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -151.206 Base-Backbone interact. energy: 1.372 local terms energy: -151.467546 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.218 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -563.784248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021467 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.003 local terms energy: -143.416354 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -495.415727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.415727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.512921 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -136.972 Base-Backbone interact. energy: 4.743 local terms energy: -131.167629 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 2.097 (S_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: 375 Temperature: 0.900000 Total energy: -604.583937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.583937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855851 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.000 local terms energy: -170.444140 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -52.850 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -597.199860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485584 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.027 local terms energy: -159.980010 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -599.027102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.027102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094205 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.005 local terms energy: -161.591060 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -582.211911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539214 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.001 local terms energy: -157.089522 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -51.455 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: 375 Temperature: 1.100000 Total energy: -579.322144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556883 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.412 local terms energy: -155.725073 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -572.460144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535895 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.008 local terms energy: -149.373056 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.744 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -552.837232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.837232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.596855 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.001 local terms energy: -132.464467 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.608 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -563.468051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.468051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791707 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.024 local terms energy: -158.205889 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 4.324 (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: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -554.870006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.870006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496401 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.220 local terms energy: -150.766440 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -478.188120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.188120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634458 (E_RNA) where: Base-Base interactions energy: -361.981 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.122 local terms energy: -116.531519 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -594.621186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.621186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.721825 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.000 local terms energy: -167.336990 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -600.835582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108486 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.003 local terms energy: -159.328688 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.117 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -597.073222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666298 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.005 local terms energy: -163.418117 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -49.888 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: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -578.427945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636328 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.003 local terms energy: -157.862644 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -580.086197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396003 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -167.969 Base-Backbone interact. energy: 0.755 local terms energy: -153.474157 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.165 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -571.038581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670741 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.001 local terms energy: -155.270164 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -557.210428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.791816 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.276 local terms energy: -148.739057 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -46.656 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -569.387065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680475 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.000 local terms energy: -147.068989 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.342 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -553.650913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123925 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -154.249 Base-Backbone interact. energy: 0.566 local terms energy: -147.345930 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -479.617064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.617064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.556516 (E_RNA) where: Base-Base interactions energy: -347.801 where: short stacking energy: -132.931 Base-Backbone interact. energy: 0.027 local terms energy: -133.782175 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.094929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104632 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.041 local terms energy: -159.694084 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -593.444936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.950951 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.239 local terms energy: -169.451255 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -591.286695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645880 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.026 local terms energy: -168.682004 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.749757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.216986 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.004 local terms energy: -156.172327 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -578.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909305 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.004 local terms energy: -151.949906 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -561.205540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.475909 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.290 local terms energy: -160.982341 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -572.312610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626576 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.001 local terms energy: -151.915648 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -545.074681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432457 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.001 local terms energy: -133.889553 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -552.097099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417213 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.019 local terms energy: -138.619302 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -473.369053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.369053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.685649 (E_RNA) where: Base-Base interactions energy: -344.619 where: short stacking energy: -130.697 Base-Backbone interact. energy: 0.789 local terms energy: -131.855863 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -591.752829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077257 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -162.951100 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -599.624765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.864326 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.002 local terms energy: -162.493591 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -592.578798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.578798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976485 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.240 local terms energy: -162.263374 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -586.295036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697947 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.002 local terms energy: -157.256442 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -568.039317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342037 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.000 local terms energy: -146.539169 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -578.285106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394386 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.003 local terms energy: -154.132936 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -568.718835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.040904 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.047 local terms energy: -144.998379 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -552.604312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763382 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.281 local terms energy: -145.372113 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -550.760809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572149 (E_RNA) where: Base-Base interactions energy: -398.039 where: short stacking energy: -152.450 Base-Backbone interact. energy: 1.801 local terms energy: -155.334157 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.957 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -490.513174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.513174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.794314 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -133.933 Base-Backbone interact. energy: 2.290 local terms energy: -125.675395 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -600.543162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602154 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.239 local terms energy: -159.369978 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.650054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926023 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -163.579 Base-Backbone interact. energy: 0.388 local terms energy: -170.587173 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -587.233020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273592 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.004 local terms energy: -154.082820 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -589.008600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.008600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246543 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.002 local terms energy: -155.062674 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -580.696124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.696124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.084635 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.123 local terms energy: -151.301399 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -581.210999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420155 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.001 local terms energy: -160.831628 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.812 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -575.355686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549020 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.012 local terms energy: -148.628688 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.453 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -547.371216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.861015 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.001 local terms energy: -140.471087 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.987 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -550.014721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.014721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526216 (E_RNA) where: Base-Base interactions energy: -399.471 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.002 local terms energy: -151.053300 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -46.743 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -508.594790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.594790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.289171 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.267 local terms energy: -126.072144 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838522 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.047 local terms energy: -168.326273 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.730 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.918256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.173131 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.001 local terms energy: -166.564432 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -592.040411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372856 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.002 local terms energy: -153.910008 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.494 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -577.634216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981683 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.003 local terms energy: -150.488970 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -589.034130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191809 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.001 local terms energy: -155.868555 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -570.371620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563130 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.004 local terms energy: -141.234543 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -554.901854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.427964 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.008 local terms energy: -148.633980 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -565.186731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175063 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.006 local terms energy: -156.065893 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -549.645401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270476 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.001 local terms energy: -146.291373 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.009 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -502.643291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.643291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382277 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -141.661 Base-Backbone interact. energy: 0.614 local terms energy: -123.379872 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -39.886 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -609.013510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.013510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.227892 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.005 local terms energy: -177.718839 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -50.929 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -593.387415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.759349 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.028 local terms energy: -166.711406 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -586.363394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.652620 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.891584 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -582.506919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971357 (E_RNA) where: Base-Base interactions energy: -415.385 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.001 local terms energy: -167.585291 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -49.832 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: 381 Temperature: 1.100000 Total energy: -581.588164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963459 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.008 local terms energy: -152.356044 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -579.313967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.313967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.629643 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.001 local terms energy: -158.868922 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -555.450863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.221326 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.045 local terms energy: -139.765240 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -549.224288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.224288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336259 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.012 local terms energy: -144.560536 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.648 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -537.318930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.318930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477668 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.001 local terms energy: -139.650357 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -481.765766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.765766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.653463 (E_RNA) where: Base-Base interactions energy: -358.928 where: short stacking energy: -124.988 Base-Backbone interact. energy: 5.649 local terms energy: -129.373700 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -608.542915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.654212 (E_RNA) where: Base-Base interactions energy: -446.079 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.575 local terms energy: -161.999790 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -593.684746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086433 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.102 local terms energy: -163.220250 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.923 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -591.649701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740178 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.001 local terms energy: -153.933521 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.698 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.031337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395544 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.001 local terms energy: -154.071795 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -579.861123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.861123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499648 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.008 local terms energy: -164.788063 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -47.455 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -569.690490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107448 (E_RNA) where: Base-Base interactions energy: -415.404 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.241 local terms energy: -154.681051 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -565.284711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751400 (E_RNA) where: Base-Base interactions energy: -420.261 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.001 local terms energy: -145.489413 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -553.821465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.821465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590836 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.005 local terms energy: -139.201995 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -557.308124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385987 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.001 local terms energy: -146.207042 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.176 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -474.413762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.413762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.229675 (E_RNA) where: Base-Base interactions energy: -342.857 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.195 local terms energy: -132.176944 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.293705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.348419 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.003 local terms energy: -168.812777 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -591.542008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.542008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720567 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.001 local terms energy: -156.282034 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -588.548672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.913951 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.020 local terms energy: -155.091463 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -590.044818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153846 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.001 local terms energy: -167.524463 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -49.472 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: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -578.855138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142742 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.003 local terms energy: -143.614745 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -582.202390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.526975 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.001 local terms energy: -158.603848 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.461 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: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -559.033068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915037 (E_RNA) where: Base-Base interactions energy: -408.913 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.001 local terms energy: -152.046467 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -554.398517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.398517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635583 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.110 local terms energy: -139.646420 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -553.218727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595701 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -157.005 Base-Backbone interact. energy: 2.148 local terms energy: -141.610018 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -50.234 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: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -487.406206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.582430 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -126.943 Base-Backbone interact. energy: 0.018 local terms energy: -124.894924 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -599.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890721 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.008 local terms energy: -159.800726 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.301221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388394 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.001 local terms energy: -166.952767 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -51.055 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -589.223870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.289836 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.004 local terms energy: -160.775966 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -581.414351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.414351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747326 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.004 local terms energy: -161.234951 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -582.080245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963157 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.000 local terms energy: -162.675926 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -570.101839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.101839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599260 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.003 local terms energy: -150.015888 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -558.195372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.497160 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.004 local terms energy: -133.112798 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -554.527646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.527646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.699359 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.002 local terms energy: -151.316364 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -545.093732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.364730 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.085 local terms energy: -134.251288 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -487.259028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.259028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.686871 (E_RNA) where: Base-Base interactions energy: -354.203 where: short stacking energy: -129.466 Base-Backbone interact. energy: 1.158 local terms energy: -134.642439 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -37.837 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: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.239762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.239762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.287186 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.000 local terms energy: -165.347394 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.406 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: 385 Temperature: 0.950000 Total energy: -595.670272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882468 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.000 local terms energy: -161.480226 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -591.208796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.434871 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.191 local terms energy: -165.057457 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.345 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -593.831520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.831520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026379 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.041 local terms energy: -160.454678 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.254 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -575.662380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.662380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.105812 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.001 local terms energy: -150.350651 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -560.616101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.616101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134963 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.003 local terms energy: -146.937574 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -559.146180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.146180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.901402 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.004 local terms energy: -150.525328 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -554.702753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912128 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.004 local terms energy: -132.437847 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -552.082479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.082479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284741 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.016 local terms energy: -134.460430 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -460.470329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.470329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506719 (E_RNA) where: Base-Base interactions energy: -330.640 where: short stacking energy: -123.958 Base-Backbone interact. energy: 0.773 local terms energy: -131.639206 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.154299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.154299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219590 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.000 local terms energy: -167.578230 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -594.552883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.552883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732051 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.003 local terms energy: -154.949657 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -591.470683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.470683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522518 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.003 local terms energy: -157.782386 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -590.543693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.543693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.666654 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.001 local terms energy: -164.790902 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.906 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -576.617219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810685 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.000 local terms energy: -165.835008 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -562.322429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433970 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.003 local terms energy: -135.909390 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -48.948 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -561.249376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.553614 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.022 local terms energy: -153.056612 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -554.787007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.985275 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.004 local terms energy: -144.282656 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -542.368095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.658434 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -153.193 Base-Backbone interact. energy: 0.723 local terms energy: -133.450905 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -468.507595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.507595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.490021 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -114.304 Base-Backbone interact. energy: 2.766 local terms energy: -142.017115 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -600.241918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454645 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.001 local terms energy: -166.848840 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -595.742416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.855122 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -163.050142 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -587.215103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.215103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476815 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.004 local terms energy: -157.365831 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -586.069830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210759 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.011 local terms energy: -152.519292 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.685 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: 387 Temperature: 1.100000 Total energy: -586.985127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036027 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.001 local terms energy: -158.149116 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -562.893110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242719 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.874611 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -558.453240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624648 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.005 local terms energy: -140.051941 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -46.984 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -540.183852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.183852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.573682 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.062 local terms energy: -138.491034 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -541.552773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.832357 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.001 local terms energy: -138.625958 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -46.559 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -465.322434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.322434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.080397 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -122.056 Base-Backbone interact. energy: 0.227 local terms energy: -129.812227 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -611.576317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.576317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.634972 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.000 local terms energy: -171.396250 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.886 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: 388 Temperature: 0.950000 Total energy: -588.586650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.586650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710049 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.004 local terms energy: -163.042431 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.251 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -589.848328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.848328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.208158 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.001 local terms energy: -156.519676 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.708205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922390 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.003 local terms energy: -163.565800 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -582.385730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763879 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.000 local terms energy: -157.810731 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -49.355 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -563.085309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967452 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.000 local terms energy: -147.685951 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -558.606912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.606912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.682491 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.007 local terms energy: -139.919916 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -531.910621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.898300 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.061 local terms energy: -133.123416 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -549.637075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.637075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137089 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.001 local terms energy: -129.498558 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -49.262 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -434.069839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.069839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.998831 (E_RNA) where: Base-Base interactions energy: -320.202 where: short stacking energy: -125.854 Base-Backbone interact. energy: -0.481 local terms energy: -118.315416 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 4.929 (S_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: 389 Temperature: 0.900000 Total energy: -604.328143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.681219 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.244 local terms energy: -161.847862 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -596.628661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074878 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.002 local terms energy: -158.659273 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.519549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.519549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702377 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.000 local terms energy: -162.535324 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.008024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460156 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.000 local terms energy: -155.367189 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -581.707648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.707648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817176 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.003 local terms energy: -154.105136 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -567.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452880 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.176 local terms energy: -139.114574 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -573.236576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699413 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.660 local terms energy: -161.655556 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -552.416513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.416513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581476 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.001 local terms energy: -146.178062 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 1.165 (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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -537.278407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.278407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.565871 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.020 local terms energy: -136.160434 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -472.170522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.170522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.779502 (E_RNA) where: Base-Base interactions energy: -355.821 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.326 local terms energy: -117.862818 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -607.471032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.471032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.651068 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.000 local terms energy: -170.793817 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.180 (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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -594.549283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679567 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.001 local terms energy: -157.585880 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.079 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.228063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.228063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486492 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -158.564226 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.051590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.571458 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.003 local terms energy: -160.130956 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -577.660271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231470 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.006 local terms energy: -153.857989 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -563.789907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.789907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091083 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.001 local terms energy: -140.196884 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -553.952726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333139 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.006 local terms energy: -142.360339 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -48.425 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -550.560163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000286 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.002 local terms energy: -135.046432 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -482.616143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.616143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.028820 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.277 local terms energy: -128.714073 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -543.308665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.308665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.051677 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.106 local terms energy: -141.672906 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -602.655154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063086 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.002 local terms energy: -166.355570 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -595.360929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745579 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -167.123546 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -47.770 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -592.996068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.142826 (E_RNA) where: Base-Base interactions energy: -438.668 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.001 local terms energy: -154.473873 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.560208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660629 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.047 local terms energy: -164.503477 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -579.710081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339514 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.010 local terms energy: -162.597035 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -570.936869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.936869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052487 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.004 local terms energy: -149.912068 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -52.627 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -554.429986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.429986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173459 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.008 local terms energy: -140.716940 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -558.729090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.729090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116593 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.002 local terms energy: -140.740651 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -487.454042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662529 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.141 local terms energy: -123.627005 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -534.762070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.762070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.072897 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.159 local terms energy: -140.480888 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -612.530744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.530744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.572325 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.280 local terms energy: -171.640219 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -49.676 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.865885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033606 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.001 local terms energy: -169.373628 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -53.553 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -593.362661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.362661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460560 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.000 local terms energy: -154.672579 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -573.734042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.901467 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.001 local terms energy: -158.496884 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.403 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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -567.528856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736423 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.000 local terms energy: -150.565321 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -581.848686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210505 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.018 local terms energy: -160.098745 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -554.482137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.482137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710754 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.003 local terms energy: -142.947457 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -541.777327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.777327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.046602 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.083 local terms energy: -139.451390 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.340 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: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -548.967116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.162222 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -153.708 Base-Backbone interact. energy: 0.141 local terms energy: -140.765334 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -495.317379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.154616 (E_RNA) where: Base-Base interactions energy: -360.224 where: short stacking energy: -134.036 Base-Backbone interact. energy: 0.722 local terms energy: -138.175607 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.608783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.608783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.693323 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.000 local terms energy: -178.990906 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -596.966797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094841 (E_RNA) where: Base-Base interactions energy: -440.476 where: short stacking energy: -172.439 Base-Backbone interact. energy: 0.009 local terms energy: -156.666786 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -600.298679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530036 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.001 local terms energy: -163.817796 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -582.406362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433897 (E_RNA) where: Base-Base interactions energy: -430.000 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.000 local terms energy: -152.507535 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -572.099483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.099483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123368 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.021 local terms energy: -141.443465 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -578.125133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231562 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.000 local terms energy: -156.056925 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -560.583603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.583603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900454 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -139.977962 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -544.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597196 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.004 local terms energy: -135.113371 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -561.898305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.371821 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.001 local terms energy: -151.703038 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -468.307376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.307376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.346805 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -132.383 Base-Backbone interact. energy: 0.109 local terms energy: -132.689244 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -36.720 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.156804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432983 (E_RNA) where: Base-Base interactions energy: -444.656 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.002 local terms energy: -158.774718 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -608.860501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975525 (E_RNA) where: Base-Base interactions energy: -445.793 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.002 local terms energy: -163.180800 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -584.853818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026710 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.005 local terms energy: -149.859505 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -589.233682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.233682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646307 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -162.583 Base-Backbone interact. energy: 0.470 local terms energy: -159.705872 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -573.250496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.250496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499913 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.290 local terms energy: -158.421650 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -571.453806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528422 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.004 local terms energy: -148.794915 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.388 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -555.217058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383976 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.016 local terms energy: -148.551953 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -557.055623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237887 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.004 local terms energy: -145.987016 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -484.474935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.474935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.259575 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -140.762 Base-Backbone interact. energy: 3.105 local terms energy: -138.068575 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -542.687080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.832295 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.041 local terms energy: -126.134809 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -603.118538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.118538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.634550 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.000 local terms energy: -169.182840 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -602.933526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.213146 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.239 local terms energy: -164.070296 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -597.315266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540631 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.001 local terms energy: -153.770212 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -590.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336908 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.004 local terms energy: -158.331516 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -578.741062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.741062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023436 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.001 local terms energy: -155.651810 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -574.143246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.143246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312328 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.314 local terms energy: -156.070152 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -561.540803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903554 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.005 local terms energy: -147.477551 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -560.239857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.239857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772971 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.018 local terms energy: -152.929017 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -475.708183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.708183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912134 (E_RNA) where: Base-Base interactions energy: -346.673 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.399 local terms energy: -131.839765 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -521.952518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.952518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.177482 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -154.364 Base-Backbone interact. energy: 0.895 local terms energy: -133.548836 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.614840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818342 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.007 local terms energy: -164.750438 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.756257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.007122 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.212 local terms energy: -170.460884 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -597.282919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371472 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.000 local terms energy: -154.998267 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -584.349951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659357 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.003 local terms energy: -158.474956 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -573.699044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944065 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.003 local terms energy: -151.126755 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.003 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: 396 Temperature: 1.150000 Total energy: -568.674604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.984407 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.042 local terms energy: -151.561332 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -565.296372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.296372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.738427 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.000 local terms energy: -153.748516 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -49.145 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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -563.520388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.883018 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.001 local terms energy: -149.443450 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -547.729237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.729237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110303 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.001 local terms energy: -147.447611 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -471.196401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.196401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.345072 (E_RNA) where: Base-Base interactions energy: -349.014 where: short stacking energy: -126.567 Base-Backbone interact. energy: 0.457 local terms energy: -123.788418 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -606.041956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542744 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.043 local terms energy: -168.199679 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -612.992928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.161018 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.001 local terms energy: -174.067951 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -592.403405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595656 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.001 local terms energy: -154.151186 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -580.169575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440413 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.003 local terms energy: -156.879028 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -580.370999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422904 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.001 local terms energy: -152.444380 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -567.884074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.884074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232282 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -143.949851 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -566.723030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.723030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.971436 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.000 local terms energy: -141.834043 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -51.403 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -557.630292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.630292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872405 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.000 local terms energy: -144.108464 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.706 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -542.455517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.455517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874274 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.448 local terms energy: -136.439740 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -478.438321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.438321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955810 (E_RNA) where: Base-Base interactions energy: -350.199 where: short stacking energy: -130.101 Base-Backbone interact. energy: 0.782 local terms energy: -130.538953 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -602.132113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190149 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.287 local terms energy: -164.687850 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -52.879 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: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -604.650398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.650398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735022 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.001 local terms energy: -168.102718 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -596.590301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080805 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.161 local terms energy: -163.988685 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -579.943847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093245 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.004 local terms energy: -153.120251 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.035 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: 398 Temperature: 1.100000 Total energy: -569.317952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584157 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.001 local terms energy: -148.017096 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -580.149701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.149701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326804 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.002 local terms energy: -151.819668 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -579.067017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465421 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.133958 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -544.350161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.350161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927417 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.012 local terms energy: -140.227564 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -535.161924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.406785 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.004 local terms energy: -129.945698 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -488.062602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.062602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.669464 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -141.998 Base-Backbone interact. energy: 2.328 local terms energy: -136.764264 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -604.509177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.509177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.698805 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.004 local terms energy: -161.023337 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.374 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -601.589432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.589432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718870 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.003 local terms energy: -164.148628 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.145 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -593.076313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263813 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.001 local terms energy: -163.392077 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -575.800163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146514 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.002 local terms energy: -150.636381 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -583.352471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884790 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.002 local terms energy: -162.740051 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -570.783049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.016690 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.001 local terms energy: -158.268456 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -568.039412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234887 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.002 local terms energy: -150.616910 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -555.420101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030146 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.002 local terms energy: -139.148304 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -46.440 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: 399 Temperature: 1.300000 Total energy: -534.245082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.610289 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.002 local terms energy: -136.438904 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.908 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -468.035429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.847190 (E_RNA) where: Base-Base interactions energy: -351.876 where: short stacking energy: -126.401 Base-Backbone interact. energy: 1.831 local terms energy: -119.802253 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -602.494443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.708603 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.125 local terms energy: -168.938098 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.980687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.089039 (E_RNA) where: Base-Base interactions energy: -447.002 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.477 local terms energy: -155.610208 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -588.587521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.587521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092927 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.638 local terms energy: -157.796697 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -584.663611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925581 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.003 local terms energy: -155.504192 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -577.160335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630639 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.002 local terms energy: -150.960193 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.368 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -569.712144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.712144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241075 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.005 local terms energy: -156.544983 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -48.869 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -556.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306767 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.003 local terms energy: -143.242444 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -47.657 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -556.337919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502857 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.020 local terms energy: -139.199678 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -49.340 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -542.279348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.279348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.592022 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.003 local terms energy: -141.836245 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -459.062754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.062754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.456398 (E_RNA) where: Base-Base interactions energy: -337.007 where: short stacking energy: -127.210 Base-Backbone interact. energy: 2.560 local terms energy: -128.009702 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -603.447590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795833 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.001 local terms energy: -165.414629 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -584.379150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639874 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -164.596011 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.598 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -600.095241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442858 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.240 local terms energy: -172.845008 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -581.066901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.066901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.140350 (E_RNA) where: Base-Base interactions energy: -430.000 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.402 local terms energy: -150.738366 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.676 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -564.938530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.252739 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.001 local terms energy: -143.896589 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -566.556538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908075 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.002 local terms energy: -151.159939 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -48.684 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -562.289440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.289440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742542 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.002 local terms energy: -149.658331 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -549.982725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.119713 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.002 local terms energy: -137.592030 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -541.368905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.368905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860512 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.003 local terms energy: -136.570984 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -48.448 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -486.065678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.499892 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -132.175 Base-Backbone interact. energy: 0.230 local terms energy: -124.918376 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.718920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.850134 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.001 local terms energy: -159.385586 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -593.011884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075073 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.240 local terms energy: -157.778486 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -52.088 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -592.074699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385179 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.001 local terms energy: -149.127168 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.772 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -589.832864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220420 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.004 local terms energy: -163.651313 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.592 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -570.896568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.103800 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.002 local terms energy: -143.406737 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -570.639447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000900 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.002 local terms energy: -150.512154 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.576 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -567.994718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473019 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.001 local terms energy: -159.276419 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.292 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -558.223727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.223727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464652 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.131 local terms energy: -154.918883 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -553.183393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339354 (E_RNA) where: Base-Base interactions energy: -411.018 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.002 local terms energy: -142.318681 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.814 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -485.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.717182 (E_RNA) where: Base-Base interactions energy: -360.184 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.551 local terms energy: -126.982858 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -603.013609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190794 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.001 local terms energy: -164.362019 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -52.808 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -596.757389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.757389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001319 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.000 local terms energy: -166.321237 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.992 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -588.790154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390357 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.208 local terms energy: -169.718892 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -591.080634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463313 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.000 local terms energy: -170.342058 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.715 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -578.818949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989770 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.001 local terms energy: -152.174036 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -563.026836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660655 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.624 local terms energy: -150.210552 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -46.903 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.038096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.038096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.309479 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.001 local terms energy: -145.168969 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -543.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.681743 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -146.558 Base-Backbone interact. energy: 0.078 local terms energy: -146.067280 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -543.500268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.500268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744775 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.061 local terms energy: -127.471630 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -483.466400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.466400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.762956 (E_RNA) where: Base-Base interactions energy: -359.671 where: short stacking energy: -136.060 Base-Backbone interact. energy: 0.043 local terms energy: -127.156194 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.310361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674377 (E_RNA) where: Base-Base interactions energy: -445.101 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.280 local terms energy: -162.435496 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -597.772226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115694 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.001 local terms energy: -163.430928 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.863 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -588.662679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815176 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.002 local terms energy: -161.134188 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -585.248444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579022 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.042 local terms energy: -153.523411 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -573.737822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034688 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.575 local terms energy: -159.156834 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -570.041959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233065 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.002 local terms energy: -148.262178 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -46.872 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -561.529800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.073094 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.002 local terms energy: -146.139801 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -541.260381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.208122 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.493 local terms energy: -138.103701 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -539.233419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.233419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.650401 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.747 local terms energy: -134.710319 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -481.681785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.681785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.129678 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.295 local terms energy: -112.580862 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -37.977 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: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.086722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.362567 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.001 local terms energy: -168.117665 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -599.926958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.926958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188550 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.002 local terms energy: -166.014066 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -593.377676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663715 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.000 local terms energy: -154.740588 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -589.895009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073705 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.156 local terms energy: -156.125410 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -575.274229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.497158 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.009 local terms energy: -147.574135 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -579.583749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.915789 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.001 local terms energy: -149.326231 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.755138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.755138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.050235 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.049 local terms energy: -141.299843 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -548.418155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814946 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.030 local terms energy: -147.702985 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -47.088 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -517.284528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.284528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.178102 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -145.693 Base-Backbone interact. energy: 1.051 local terms energy: -124.897115 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -478.930572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.930572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.387340 (E_RNA) where: Base-Base interactions energy: -338.196 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.455 local terms energy: -143.735997 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -609.243225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.243225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.513850 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.286 local terms energy: -168.486995 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -602.021312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353830 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.144 local terms energy: -164.496175 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -593.295650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.295650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412501 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.000 local terms energy: -168.361659 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -577.625126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704517 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -155.952479 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -578.905361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475018 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.002 local terms energy: -151.203678 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.893 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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -565.015883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.386623 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.001 local terms energy: -144.259149 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -552.690078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232388 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.160 local terms energy: -148.238647 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -554.280894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.280894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.580055 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.218 local terms energy: -146.498514 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -542.639313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.639313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.867152 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.125 local terms energy: -134.606220 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -485.603738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.603738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.247732 (E_RNA) where: Base-Base interactions energy: -362.093 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.285 local terms energy: -123.870353 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -41.875 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: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -606.281679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.281679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.549613 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.002 local terms energy: -164.262145 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -590.369960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.607653 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.002 local terms energy: -152.964289 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.871 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -595.391834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519537 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.002 local terms energy: -165.068776 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -53.523 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -580.514968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881501 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.003 local terms energy: -151.779458 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.102444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438296 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.238 local terms energy: -155.273445 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -51.426 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -559.189424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.324843 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.004 local terms energy: -144.582000 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -556.723081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938722 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.004 local terms energy: -148.657378 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -541.854486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.854486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.291311 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.002 local terms energy: -131.098816 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -540.609454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.427961 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.048 local terms energy: -138.013860 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -511.726454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.726454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.593714 (E_RNA) where: Base-Base interactions energy: -385.572 where: short stacking energy: -140.027 Base-Backbone interact. energy: 0.087 local terms energy: -127.108852 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -39.780 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.974328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233983 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -181.710361 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -52.566 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -591.565669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867921 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.007 local terms energy: -155.566661 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.240 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -583.955600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263175 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.242 local terms energy: -154.209644 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.861 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -585.154108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398402 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.044 local terms energy: -153.431765 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.260902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620668 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.008 local terms energy: -157.588718 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -568.279621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680834 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.002 local terms energy: -149.866279 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -563.299625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442410 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.003 local terms energy: -143.921675 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -561.197412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.197412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418917 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.174 local terms energy: -150.796666 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -536.281126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.627051 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.182 local terms energy: -145.967444 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.768 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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -481.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.686001 (E_RNA) where: Base-Base interactions energy: -363.171 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.200 local terms energy: -118.314924 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -37.918 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: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.306573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.306573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.489181 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -166.610360 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -50.753 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: 409 Temperature: 0.950000 Total energy: -588.490381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.490381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.935139 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.211 local terms energy: -155.463307 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -588.203013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.582657 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.003 local terms energy: -152.720828 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.197298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357565 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.001 local terms energy: -152.547408 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -569.531892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727399 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.001 local terms energy: -152.024795 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -566.837537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042662 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.003 local terms energy: -146.087084 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -575.540107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642321 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.009 local terms energy: -147.916169 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.876 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -560.049869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.389178 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.001 local terms energy: -150.181920 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -544.412198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101584 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.580 local terms energy: -148.810961 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -502.572266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.572266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121673 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.012 local terms energy: -123.653482 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -40.646 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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -615.447784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.447784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.561504 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.000 local terms energy: -172.425462 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.931 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -594.395856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883220 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.002 local terms energy: -160.937374 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -604.672755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.672755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.763662 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.001 local terms energy: -170.266091 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.873 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -580.114408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.114408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706099 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.001 local terms energy: -156.655676 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.409 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -584.372770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849251 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.002 local terms energy: -153.626875 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -574.086534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.311249 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.122 local terms energy: -154.474845 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -575.619352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759326 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.001 local terms energy: -153.414151 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -48.920 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -544.163782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.163782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821813 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.002 local terms energy: -146.449318 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -505.314189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.314189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.914751 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -139.465 Base-Backbone interact. energy: -0.121 local terms energy: -120.233941 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -39.793 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -547.445201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144611 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.003 local terms energy: -138.699612 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -45.768 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: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.287981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507058 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.156 local terms energy: -158.315759 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -602.920472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.124218 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.000 local terms energy: -160.667938 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.646 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -590.977151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262349 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -155.322128 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.756 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -586.269360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.269360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775823 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.003 local terms energy: -156.293513 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -581.322221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469049 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.001 local terms energy: -157.098850 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -571.498881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.498881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980864 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.413 local terms energy: -156.696729 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -568.847744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.115882 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.004 local terms energy: -144.402822 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -552.515160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.515160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.967667 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.002 local terms energy: -132.274940 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -47.699 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -528.802282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019598 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.192 local terms energy: -132.061407 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -40.748 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -546.288079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.288079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.729873 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.001 local terms energy: -144.602112 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -610.451431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.593792 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.002 local terms energy: -169.551912 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -598.302766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.302766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476199 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.003 local terms energy: -159.831856 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.089 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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -602.548083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.807851 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.000 local terms energy: -171.422843 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -583.916524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948762 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.001 local terms energy: -148.660430 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.709 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -579.731344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798980 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.000 local terms energy: -161.828545 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -568.162524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.162524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424366 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.012 local terms energy: -145.518427 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.486 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -572.144877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738754 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.001 local terms energy: -149.769478 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -548.714034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.714034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924167 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.008 local terms energy: -138.092317 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.105 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: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -542.643857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.381176 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.293 local terms energy: -146.341484 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.554 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -493.392674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.392674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.204668 (E_RNA) where: Base-Base interactions energy: -367.239 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.008 local terms energy: -126.956844 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -604.903479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013029 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.002 local terms energy: -166.490580 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.944 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -598.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374894 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.215 local terms energy: -166.715949 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -593.847540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003252 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.002 local terms energy: -162.556007 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.494652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.945927 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.001 local terms energy: -154.714856 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -578.592376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981308 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.158 local terms energy: -150.298196 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -573.710397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982555 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.005 local terms energy: -154.219708 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -565.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097274 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.454 local terms energy: -147.499981 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -51.236 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -575.869609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.869609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322635 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.001 local terms energy: -157.154806 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.205 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -549.401453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.401453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722260 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.005 local terms energy: -145.402180 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -491.843244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.843244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.559087 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -146.892 Base-Backbone interact. energy: 2.841 local terms energy: -125.301724 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 2.716 (S_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: 414 Temperature: 0.900000 Total energy: -602.859977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876475 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.002 local terms energy: -164.299140 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.672566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.672566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990875 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.173 local terms energy: -166.816660 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -592.765689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921540 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.001 local terms energy: -166.796977 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -584.363422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836104 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.003 local terms energy: -158.317066 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -579.532404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769625 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.002 local terms energy: -158.634931 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -568.630018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823253 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.004 local terms energy: -157.883402 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 1.193 (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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -559.775360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391487 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.002 local terms energy: -150.987741 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -552.221684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.537938 (E_RNA) where: Base-Base interactions energy: -412.953 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.001 local terms energy: -139.584412 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -48.569 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -542.837629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.837629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.793674 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.014 local terms energy: -138.359218 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -513.482619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.482619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170505 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.107 local terms energy: -117.206025 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -41.092 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -596.656277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724967 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.003 local terms energy: -165.017711 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -599.093951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.294150 (E_RNA) where: Base-Base interactions energy: -441.334 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.001 local terms energy: -157.959554 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.613 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: 415 Temperature: 1.000000 Total energy: -587.620065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882796 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.240 local terms energy: -161.709415 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -578.463687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.463687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.587218 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.240 local terms energy: -151.558174 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.309 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -570.818573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747999 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.012 local terms energy: -152.475749 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -570.594817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815040 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -150.401572 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -558.414804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564514 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.005 local terms energy: -151.005957 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -46.690 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -547.517703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930081 (E_RNA) where: Base-Base interactions energy: -396.633 where: short stacking energy: -148.450 Base-Backbone interact. energy: -1.157 local terms energy: -151.140314 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 1.412 (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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -545.110538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468324 (E_RNA) where: Base-Base interactions energy: -399.682 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.003 local terms energy: -145.784102 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.949 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -520.923630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.923630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.252104 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.191 local terms energy: -125.814660 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -604.740025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.833751 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.001 local terms energy: -159.247519 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -602.031863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.031863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239054 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.003 local terms energy: -165.814542 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -592.898555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.898555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006310 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.469339 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -576.299268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.299268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681631 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.004 local terms energy: -146.870716 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -578.090557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.090557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335641 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.005 local terms energy: -159.167765 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.234 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -572.836199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990900 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.001 local terms energy: -152.377757 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -51.214 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -554.822421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.822421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.395928 (E_RNA) where: Base-Base interactions energy: -400.225 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.001 local terms energy: -155.170220 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -50.118 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -542.100226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.100226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.539569 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -150.990 Base-Backbone interact. energy: -0.006 local terms energy: -139.529142 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -527.560351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.560351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830998 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.270 local terms energy: -130.992544 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -48.246 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: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -552.629719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338639 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.486 local terms energy: -155.015956 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -49.432 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -615.133210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.133210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.193984 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.000 local terms energy: -175.848675 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -606.583567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.583567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727220 (E_RNA) where: Base-Base interactions energy: -441.969 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.003 local terms energy: -164.755542 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -585.177508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625425 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.002 local terms energy: -156.207753 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -47.590 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -583.533586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872510 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.003 local terms energy: -153.424356 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.324 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -574.756528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.756528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843584 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.003 local terms energy: -149.336351 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.036 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -558.124588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754441 (E_RNA) where: Base-Base interactions energy: -412.500 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.002 local terms energy: -146.251978 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -46.478 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -573.715540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177153 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.004 local terms energy: -151.556811 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -50.419 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -551.676844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.676844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.140424 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.000 local terms energy: -143.827876 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -518.470130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.470130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.333062 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.189 local terms energy: -136.925787 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -553.043982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989869 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.002 local terms energy: -134.331292 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -50.680 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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -602.806543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118010 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.000 local terms energy: -169.238636 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -597.825732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.218733 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.001 local terms energy: -169.254359 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.000 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -586.458044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671468 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.045 local terms energy: -160.604717 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -579.496459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.496459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598943 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.638 local terms energy: -152.317884 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -576.253721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.477601 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.123 local terms energy: -149.303525 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -48.483 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -568.453699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542037 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.002 local terms energy: -151.268899 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -567.796624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966824 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.002 local terms energy: -147.604599 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.195 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -558.357015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838139 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.117 local terms energy: -160.519090 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.345 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -551.751344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.371470 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.002 local terms energy: -145.015375 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -538.880321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.880321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.580616 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.010 local terms energy: -134.884898 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -608.760365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.760365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826010 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.041 local terms energy: -161.241760 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.661261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.661261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955975 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.290 local terms energy: -167.335339 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -580.037541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.037541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369241 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.002 local terms energy: -150.579856 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -46.673 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -573.404820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611477 (E_RNA) where: Base-Base interactions energy: -422.351 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.001 local terms energy: -151.259829 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.945 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.116669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426510 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.000 local terms energy: -151.387353 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.374 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: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -568.028777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413563 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.003 local terms energy: -149.163666 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -568.165926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.551672 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.001 local terms energy: -152.878331 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -552.450562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234268 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.001 local terms energy: -152.393145 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -555.115534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.115534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.393591 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.001 local terms energy: -141.404850 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -536.273445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.273445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.410226 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.106 local terms energy: -139.359676 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -605.497363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.497363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.661278 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -172.817 Base-Backbone interact. energy: 0.372 local terms energy: -162.450202 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.246 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -608.009461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.111644 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.001 local terms energy: -168.390500 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -52.269 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -591.269665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.269665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.432584 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.001 local terms energy: -150.911480 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -576.970750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.970750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175880 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.013 local terms energy: -148.859844 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -49.731 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -591.074722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.074722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.600501 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.001 local terms energy: -159.670701 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -570.613976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.613976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283846 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.003 local terms energy: -150.641608 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.757 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -566.149449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.443387 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.003 local terms energy: -142.174571 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -50.048 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -552.110595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.110595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747349 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.038 local terms energy: -144.812603 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -537.151561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.151561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.565204 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.002 local terms energy: -139.314061 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -543.185543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.185543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.780439 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -159.253 Base-Backbone interact. energy: 4.496 local terms energy: -145.455080 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -612.878113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.878113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.978158 (E_RNA) where: Base-Base interactions energy: -444.207 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.001 local terms energy: -168.819672 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.668804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809411 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.009 local terms energy: -167.130121 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.264 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -600.319507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.535312 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.000 local terms energy: -170.084503 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.714 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: 421 Temperature: 1.050000 Total energy: -584.060480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238903 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.002 local terms energy: -167.327500 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -573.095343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566735 (E_RNA) where: Base-Base interactions energy: -423.499 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.002 local terms energy: -150.065946 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -51.227 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -564.082928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144426 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.128 local terms energy: -153.825745 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -555.478040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.478040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646461 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.002 local terms energy: -147.078460 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -564.980558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311767 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.001 local terms energy: -158.998764 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -534.011127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.011127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.174386 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.001 local terms energy: -148.232861 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -533.395629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156657 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.621 local terms energy: -134.044005 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -607.864817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012677 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.043 local terms energy: -168.410841 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -601.122144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416915 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.001 local terms energy: -161.638270 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -585.599703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.722751 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.000 local terms energy: -158.222328 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.096011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.477964 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.002 local terms energy: -150.500916 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -571.046871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594466 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.000 local terms energy: -153.272438 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -564.294192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917067 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.003 local terms energy: -154.074915 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -564.231028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748428 (E_RNA) where: Base-Base interactions energy: -418.837 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.021 local terms energy: -145.934955 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -557.765538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.765538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080583 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.010 local terms energy: -147.315832 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -545.347936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.347936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.600791 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.470 local terms energy: -145.138796 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -534.408852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.408852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.143812 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.005 local terms energy: -142.701586 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -604.552249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.714489 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.000 local terms energy: -165.429742 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -590.433738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791173 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.001 local terms energy: -167.590039 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -29.619 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -597.657515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753655 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.042 local terms energy: -165.351473 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -574.281534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.281534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.457417 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.001 local terms energy: -156.397579 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.820 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -579.078897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344912 (E_RNA) where: Base-Base interactions energy: -436.886 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.001 local terms energy: -142.457826 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -564.899835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.433258 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.241 local terms energy: -148.075354 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -555.796189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.796189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036814 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.060 local terms energy: -140.752555 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -547.734862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.734862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284875 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.124 local terms energy: -139.317789 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -537.717471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.717471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.233462 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -152.051 Base-Backbone interact. energy: 1.840 local terms energy: -137.223408 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -541.435476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.435476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658342 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.013 local terms energy: -135.625884 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -604.155701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459085 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.212 local terms energy: -156.631308 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -594.197855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.197855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411211 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.001 local terms energy: -168.382511 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -599.248792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551416 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.002 local terms energy: -164.384383 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -583.489584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957269 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.001 local terms energy: -161.917455 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -577.514809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031936 (E_RNA) where: Base-Base interactions energy: -426.147 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.003 local terms energy: -151.882298 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -571.557653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.557653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874552 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.002 local terms energy: -154.023136 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -48.639 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -556.730506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.730506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848012 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.003 local terms energy: -149.864275 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -551.118406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.118406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513236 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.003 local terms energy: -142.057041 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -529.931473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.931473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.786633 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -151.124 Base-Backbone interact. energy: 0.577 local terms energy: -138.810053 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -545.120719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.120719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.246978 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.040 local terms energy: -135.906308 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -46.346 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -613.808160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.808160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.940063 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.293 local terms energy: -172.850262 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.132 (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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.743066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.743066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926597 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.174 local terms energy: -165.023861 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -586.892072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.892072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064550 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.280 local terms energy: -160.639697 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -583.747703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.747703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017817 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.000 local terms energy: -163.687363 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -585.577754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345756 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.244904 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -557.990084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.990084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454311 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.006 local terms energy: -133.880067 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -562.586434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.979030 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.016 local terms energy: -150.924993 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -556.039155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.317220 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.019 local terms energy: -137.507005 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -48.164 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -533.900432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.900432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170961 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -157.381 Base-Backbone interact. energy: 0.467 local terms energy: -124.642762 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -545.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.927956 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.001 local terms energy: -140.816800 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -49.476 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.053761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228682 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.004 local terms energy: -169.704734 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -51.193 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -597.232926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424950 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.158 local terms energy: -159.210523 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -593.131935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.131935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374798 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.248 local terms energy: -166.808980 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -578.112703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.112703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194153 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.003 local terms energy: -150.107802 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -580.300433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.526451 (E_RNA) where: Base-Base interactions energy: -420.429 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.026 local terms energy: -160.071590 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -567.542600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869365 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.167 local terms energy: -146.300545 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -552.161341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471214 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.028 local terms energy: -136.431567 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -565.768738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.768738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289054 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.001 local terms energy: -148.981892 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -545.574453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.574453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981256 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.017 local terms energy: -136.170200 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -46.126 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -525.730791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156493 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.002 local terms energy: -135.591732 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.226597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.226597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.432552 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.000 local terms energy: -165.555883 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -50.430 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -599.217327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386255 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.006 local terms energy: -163.434562 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.946 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -599.280868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714194 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.239 local terms energy: -165.018461 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -574.545982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880695 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.001 local terms energy: -147.109130 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -581.384942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.752964 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.157 local terms energy: -164.878359 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -576.549518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746201 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.213 local terms energy: -156.809533 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.826 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -557.463826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558289 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.013 local terms energy: -139.022622 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -552.390403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.390403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810971 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.000 local terms energy: -141.131926 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -9.677 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -549.142561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484089 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.001 local terms energy: -143.237415 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -540.225091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.634116 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.001 local terms energy: -134.695632 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.694675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.694675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694675 (E_RNA) where: Base-Base interactions energy: -442.261 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.001 local terms energy: -168.901834 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -597.033850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354508 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.006 local terms energy: -160.397897 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -586.010738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.379347 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.002 local terms energy: -153.707554 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -577.692701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.692701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.846936 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.240 local terms energy: -151.186482 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.186 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -589.386947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.386947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627023 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.001 local terms energy: -157.940814 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.774 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -584.727480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.727480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078851 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.302 local terms energy: -161.223580 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -563.353994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617349 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.280 local terms energy: -155.882037 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.549 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -551.765279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.765279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.104122 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.146 local terms energy: -148.451075 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -531.126979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.126979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932341 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.524 local terms energy: -123.925152 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -522.670425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.670425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.117710 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.043 local terms energy: -123.807941 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -602.342117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693468 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.007 local terms energy: -174.433108 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.987 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -603.909030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018426 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.005 local terms energy: -165.277912 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -591.180611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439568 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -171.592 Base-Backbone interact. energy: 0.942 local terms energy: -155.834771 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.853 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.231694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758633 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.001 local terms energy: -166.659298 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.319 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: 429 Temperature: 1.100000 Total energy: -579.383761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795023 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.002 local terms energy: -152.311715 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.324 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -568.820594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.493611 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.000 local terms energy: -149.133527 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -553.800102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.800102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.158638 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.650 local terms energy: -143.140282 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -50.962 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -533.820912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.820912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603553 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.028 local terms energy: -142.631645 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -540.526428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.526428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145512 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.002 local terms energy: -135.073569 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -530.434847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.434847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832858 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.014 local terms energy: -128.130075 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -607.755791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847078 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.003 local terms energy: -172.278044 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -602.186419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.186419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.507172 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.575 local terms energy: -156.489382 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.788 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -593.209524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624383 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.001 local terms energy: -161.407565 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.989 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -581.930662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.170438 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.125 local terms energy: -156.468785 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -50.251 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -591.331604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726840 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.002 local terms energy: -166.207158 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.774 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: 430 Temperature: 1.150000 Total energy: -573.847906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.847906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.388312 (E_RNA) where: Base-Base interactions energy: -417.151 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.312 local terms energy: -156.925341 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.436 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -536.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045050 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.002 local terms energy: -137.946284 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -562.330599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.330599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503868 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.004 local terms energy: -152.887697 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -552.315047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858394 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.001 local terms energy: -136.234629 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.265 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -541.930994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283323 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.822 local terms energy: -148.532107 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -597.955548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040963 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.000 local terms energy: -168.203593 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -601.252598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.252598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701603 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.002 local terms energy: -169.355618 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -588.807882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342768 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.201505 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -51.192 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -586.104706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.104706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644699 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.013 local terms energy: -154.497401 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -578.131616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.761215 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.001 local terms energy: -162.858657 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -573.892640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.892640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.306949 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -166.044 Base-Backbone interact. energy: 0.259 local terms energy: -151.418283 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -540.513020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.513020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.737444 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -148.661 Base-Backbone interact. energy: -0.010 local terms energy: -134.401054 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -46.993 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -561.355708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.752565 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.009 local terms energy: -151.150473 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -550.287315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.287315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633822 (E_RNA) where: Base-Base interactions energy: -406.329 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.293 local terms energy: -144.011926 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -536.434814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.434814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.052708 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.009 local terms energy: -129.139675 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -44.914 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -603.855996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.056811 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.001 local terms energy: -159.668335 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -596.560111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850358 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.015 local terms energy: -161.453527 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.165 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: 432 Temperature: 1.000000 Total energy: -583.372628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.372628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.692261 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.001 local terms energy: -159.286174 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.443 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -574.996074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.996074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625710 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -164.548 Base-Backbone interact. energy: 2.094 local terms energy: -146.863876 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -587.192638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569431 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.002 local terms energy: -165.413339 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -572.936034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.936034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512860 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.043 local terms energy: -149.407136 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.316 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -558.295962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428203 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -160.900 Base-Backbone interact. energy: 0.313 local terms energy: -139.956359 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -534.972645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.972645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.521092 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.015 local terms energy: -138.727440 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -530.859261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.260677 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.043 local terms energy: -131.432680 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -45.971 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -529.942613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.942613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.136377 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -147.801 Base-Backbone interact. energy: -0.001 local terms energy: -133.422167 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -46.823 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -605.281554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.866677 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.003 local terms energy: -163.435923 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -596.716739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.716739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011336 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.000 local terms energy: -164.241112 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -583.649240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031995 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.001 local terms energy: -152.643243 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -588.324724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559525 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.069 local terms energy: -157.802225 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.133 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -562.527776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.637761 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.018 local terms energy: -151.954825 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -564.870883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143070 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.002 local terms energy: -140.086851 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -564.298407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421191 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.004 local terms energy: -151.778021 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -536.810987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.810987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.288211 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -155.500 Base-Backbone interact. energy: 0.539 local terms energy: -141.812259 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -534.984942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.984942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.733337 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -156.089 Base-Backbone interact. energy: 0.805 local terms energy: -128.290052 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -48.478 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -531.202685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.952586 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.032 local terms energy: -133.448593 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -605.682640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827275 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.001 local terms energy: -160.407994 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -593.995919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.391319 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.122 local terms energy: -166.030112 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -588.621053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033214 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.213 local terms energy: -164.694671 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -593.656640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.656640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777155 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.002 local terms energy: -158.816634 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -582.753071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.753071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003748 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.001 local terms energy: -169.952444 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -573.096916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209278 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.001 local terms energy: -148.115934 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.383 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -566.991432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.391280 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.025 local terms energy: -150.002221 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -560.212752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381141 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.009 local terms energy: -143.093987 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -531.676292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859610 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.002 local terms energy: -130.388864 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -541.708638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.708638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.158307 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.014 local terms energy: -135.430656 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.073797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.267372 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.126 local terms energy: -165.259784 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -598.363294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.363294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565332 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.001 local terms energy: -166.321469 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -52.035 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: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -589.103389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.103389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.479383 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -169.950 Base-Backbone interact. energy: 0.018 local terms energy: -153.091809 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -582.827972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272710 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.000 local terms energy: -152.021302 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -582.254984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410208 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.131 local terms energy: -158.344107 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.538 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -557.153820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.153820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202086 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.004 local terms energy: -140.452475 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -563.044842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.044842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.027775 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.041 local terms energy: -148.349712 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -550.490404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.490404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882996 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -155.845 Base-Backbone interact. energy: 1.948 local terms energy: -142.071855 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -529.825770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.825770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.472451 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.016 local terms energy: -126.828226 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -533.690891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161532 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.125 local terms energy: -136.209977 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -599.515862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695808 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.042 local terms energy: -163.163730 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.883 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -590.138620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350235 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.005 local terms energy: -168.122183 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.273 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: 436 Temperature: 1.000000 Total energy: -588.994685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075362 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.124 local terms energy: -156.234641 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -50.851 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -580.964364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.964364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275505 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -160.654031 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -575.611696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002420 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.009 local terms energy: -157.540715 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -566.503431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.706570 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.001 local terms energy: -145.613096 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -560.934838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582894 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.003 local terms energy: -151.323062 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -51.034 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -551.098507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.098507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726502 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.001 local terms energy: -145.183130 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -547.119242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.119242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.679789 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.045 local terms energy: -152.248304 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -531.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.855081 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.001 local terms energy: -143.145893 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -601.262451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429771 (E_RNA) where: Base-Base interactions energy: -443.231 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.159 local terms energy: -158.039642 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.956 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -597.890386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.890386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107168 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.001 local terms energy: -158.190766 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -51.834 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: 437 Temperature: 1.000000 Total energy: -597.376965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842710 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.535 local terms energy: -162.035730 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -584.091409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450137 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.158 local terms energy: -151.233091 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -572.656382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.656382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819699 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.240 local terms energy: -154.594562 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.618 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: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -570.662731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909863 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.044 local terms energy: -150.807804 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -564.791601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.791601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274288 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.007 local terms energy: -149.908110 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -556.184419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773918 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.081 local terms energy: -148.449255 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -539.702655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.702655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599630 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.008 local terms energy: -145.684717 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -46.830 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -536.233959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.233959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147331 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.230 local terms energy: -131.866267 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -610.743270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.743270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801250 (E_RNA) where: Base-Base interactions energy: -445.816 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.001 local terms energy: -167.723561 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -590.189421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435655 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.004 local terms energy: -157.351547 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -51.903 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -584.172359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573961 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.001 local terms energy: -147.033175 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -51.074 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: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -578.058225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.354256 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.001 local terms energy: -153.316321 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -580.793839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.793839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.061711 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.009 local terms energy: -160.014224 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -567.649947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.649947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946539 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.012 local terms energy: -149.624554 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -47.842 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.054283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.054283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681162 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.001 local terms energy: -143.578349 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -544.821262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.821262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.313810 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.048 local terms energy: -130.542163 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -46.868 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -540.146803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.146803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233523 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.612 local terms energy: -140.977157 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -517.034111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.034111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904677 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -143.872 Base-Backbone interact. energy: -0.087 local terms energy: -125.290167 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -47.584 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -603.854317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123872 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.082 local terms energy: -164.565959 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.324 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -596.518728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020217 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.026 local terms energy: -162.870955 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.864 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -588.742027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.742027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.914680 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -161.986338 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.522 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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.375607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.375607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654529 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.018 local terms energy: -149.775930 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -586.724949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904395 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.604156 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -551.301018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681895 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.015 local terms energy: -150.702174 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -570.032717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277721 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.001 local terms energy: -155.567023 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -541.062022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.062022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.398233 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.003 local terms energy: -129.449934 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -44.884 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -536.197446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.197446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.981368 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -152.302 Base-Backbone interact. energy: 0.114 local terms energy: -138.846166 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -536.827923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642552 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -155.809 Base-Backbone interact. energy: 0.231 local terms energy: -132.972461 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -598.577868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966678 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.001 local terms energy: -167.367089 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -599.004089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.004089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078165 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.004 local terms energy: -161.119023 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -585.257343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.257343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433989 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.126 local terms energy: -157.566333 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.122 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -571.654742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.654742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.967208 (E_RNA) where: Base-Base interactions energy: -420.296 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.009 local terms energy: -151.661435 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.696 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.420166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.420166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758071 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.001 local terms energy: -155.816573 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -577.262622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.262622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350014 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.041 local terms energy: -150.759746 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.087 (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: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -560.208763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641523 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.148 local terms energy: -137.207826 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.019304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.276113 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.002 local terms energy: -153.371896 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -539.871743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.051250 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.029 local terms energy: -141.518248 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -527.244638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.244638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815363 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.188 local terms energy: -136.193700 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -44.574 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.810218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894468 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.002 local terms energy: -164.111281 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -605.559081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.559081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.106207 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.289 local terms energy: -170.812131 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.450 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: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -592.139753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260647 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.282 local terms energy: -158.902684 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -589.765516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820816 (E_RNA) where: Base-Base interactions energy: -433.176 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.000 local terms energy: -156.644389 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.016 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: 441 Temperature: 1.100000 Total energy: -579.201168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345268 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.010 local terms energy: -161.670602 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -572.113007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283463 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.001 local terms energy: -146.768489 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -555.664501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.341565 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.001 local terms energy: -143.978536 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -557.931779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408696 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.004 local terms energy: -150.843549 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -543.950305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.351087 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.007 local terms energy: -150.945184 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -543.938214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.938214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311943 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -154.005 Base-Backbone interact. energy: 2.802 local terms energy: -143.077789 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -610.808483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.808483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.208343 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.001 local terms energy: -168.468257 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -50.237 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -604.926913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.926913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.973751 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.004 local terms energy: -165.338811 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -591.251168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540403 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.048 local terms energy: -158.330638 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -580.762940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.762940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.039356 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.000 local terms energy: -149.047277 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -583.232357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.232357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.692794 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -157.505804 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -572.998661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.117339 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -158.539 Base-Backbone interact. energy: 1.224 local terms energy: -151.706926 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -572.335509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793577 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -157.519 Base-Backbone interact. energy: 0.151 local terms energy: -162.373743 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -569.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722668 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.046 local terms energy: -147.907208 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -549.669444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.409740 (E_RNA) where: Base-Base interactions energy: -405.527 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.010 local terms energy: -147.189062 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -541.148334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.148334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.463524 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.003 local terms energy: -141.710212 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.617744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.617744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816571 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.002 local terms energy: -173.025362 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -599.231366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345318 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.002 local terms energy: -158.234582 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -52.128 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.226556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532819 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.003 local terms energy: -157.444764 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -596.788138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.788138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911193 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.002 local terms energy: -163.554787 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -52.009 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -573.166048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350806 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.001 local terms energy: -141.662222 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -568.740803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289907 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.014 local terms energy: -150.337825 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -554.191308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.388302 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -156.931 Base-Backbone interact. energy: 0.646 local terms energy: -144.337423 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -560.245610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.814801 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.011 local terms energy: -146.375213 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -542.856485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183411 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.016 local terms energy: -141.470704 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -551.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959221 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.000 local terms energy: -136.326391 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.200 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: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -605.595094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.595094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825102 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.001 local terms energy: -165.843466 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -51.119 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: 444 Temperature: 0.950000 Total energy: -597.492628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.492628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537758 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.001 local terms energy: -158.596587 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.541 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -595.227800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.227800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353318 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.241 local terms energy: -170.138578 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -584.854723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310415 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.001 local terms energy: -159.209183 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -580.231534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.231534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297502 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.002 local terms energy: -151.466647 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -581.402237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505696 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.414 local terms energy: -159.629349 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -560.293471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200852 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.002 local terms energy: -153.806750 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -555.177575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067793 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.333 local terms energy: -145.729546 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -551.450599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.450599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.965073 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.005 local terms energy: -145.087120 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.230 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -535.904757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.904757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320689 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.008 local terms energy: -137.895635 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -605.502610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.502610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705124 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.008 local terms energy: -168.988764 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -607.273122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.273122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.612600 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.001 local terms energy: -167.107078 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -51.963 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -587.218360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.218360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325086 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.002 local terms energy: -155.075198 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -573.004520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077710 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.004 local terms energy: -146.893634 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.326 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -573.311813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739670 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.006 local terms energy: -152.460631 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.963 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -577.631973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868035 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.001 local terms energy: -148.038003 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -563.508182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.508182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808252 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.001 local terms energy: -144.081192 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -568.528879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707324 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.000 local terms energy: -158.952518 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -548.424307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388794 (E_RNA) where: Base-Base interactions energy: -405.174 where: short stacking energy: -159.136 Base-Backbone interact. energy: 0.098 local terms energy: -144.312676 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -521.517538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.517538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.432108 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.078 local terms energy: -134.408955 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.749654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.749654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929817 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -168.348633 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.834 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.848627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100261 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -167.189036 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -50.854 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -586.164376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.164376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617445 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.002 local terms energy: -155.688624 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.453 (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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -575.214483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249945 (E_RNA) where: Base-Base interactions energy: -412.041 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.004 local terms energy: -163.205701 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -578.460552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851690 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.002 local terms energy: -152.971981 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -566.624052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830795 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.006 local terms energy: -150.569140 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -567.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.912154 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.005 local terms energy: -148.999601 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -560.804967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582674 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.003 local terms energy: -148.045158 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.778 (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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -551.569595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.569595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.105551 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.089 local terms energy: -153.052137 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -540.835201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.835201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154553 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -151.414 Base-Backbone interact. energy: 0.168 local terms energy: -143.805872 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -47.402 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.545067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.545067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658360 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.001 local terms energy: -167.566217 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -48.782 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -598.122597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300302 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.004 local terms energy: -160.086715 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -585.431380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.431380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.502438 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.005 local terms energy: -149.334663 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -581.596738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849456 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.000 local terms energy: -159.528253 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -581.185796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.632173 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.001 local terms energy: -160.172109 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -568.152901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948582 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.041 local terms energy: -152.296248 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -49.185 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: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -564.510406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815679 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.002 local terms energy: -144.007601 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -557.883592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639954 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.017 local terms energy: -145.760232 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -556.044938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.044938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280728 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.022 local terms energy: -142.371405 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -549.248388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.248388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725611 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.005 local terms energy: -147.624634 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -614.086387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.086387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.278127 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.001 local terms energy: -172.189403 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -590.005102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178003 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.005 local terms energy: -155.064798 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.443 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -589.209958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.273314 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.001 local terms energy: -159.099745 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -51.163 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -586.664522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734206 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.415 local terms energy: -152.695011 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -51.329 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -588.690399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877800 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.173 local terms energy: -160.533417 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -563.030091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.030091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220326 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.592 local terms energy: -138.506868 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -47.796 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -563.406640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637199 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.003 local terms energy: -153.351267 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -556.963995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.322417 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.004 local terms energy: -140.813274 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -547.022991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.949554 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.338 local terms energy: -135.818387 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -547.019763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346743 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.001 local terms energy: -135.394939 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.115 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -607.019329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.019329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.357043 (E_RNA) where: Base-Base interactions energy: -441.451 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -165.905520 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -598.078782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.078782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396609 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.003 local terms energy: -166.920220 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.054873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352076 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.003 local terms energy: -159.207709 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.757573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868294 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -155.401534 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.568 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -571.534589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.007271 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.002 local terms energy: -155.177507 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -577.406521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015631 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.214 local terms energy: -160.582709 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -564.389134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872107 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.003 local terms energy: -139.567998 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -556.766598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031208 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.000 local terms energy: -152.574753 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -549.747716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.747716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.121602 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.001 local terms energy: -142.950873 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -547.261172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460085 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.001 local terms energy: -143.375667 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -595.951712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317632 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.002 local terms energy: -161.265563 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -593.324819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.324819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.704053 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.001 local terms energy: -162.872292 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -590.567384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832708 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.001 local terms energy: -161.925301 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -586.692236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806991 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.002 local terms energy: -161.461997 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.584 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: 450 Temperature: 1.100000 Total energy: -577.154527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522817 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.010 local terms energy: -155.409538 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -572.959346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162923 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.001 local terms energy: -153.340544 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -551.897365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.897365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654324 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.094 local terms energy: -149.470855 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -555.661710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947047 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.005 local terms energy: -145.421900 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -555.137747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.438808 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.280 local terms energy: -153.073618 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -534.185049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.185049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867664 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.013 local terms energy: -134.634197 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -594.764186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908042 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.001 local terms energy: -151.893937 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.041 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -594.838112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966992 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.001 local terms energy: -162.854868 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -51.764 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -591.448126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871614 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.001 local terms energy: -156.687482 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -573.652349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.997185 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.016 local terms energy: -155.826689 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -576.090924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663217 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.000 local terms energy: -162.081768 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -562.559249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369756 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.012 local terms energy: -151.732113 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -560.582518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.085577 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.003 local terms energy: -140.260949 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -48.684 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -552.235306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.235306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527234 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.001 local terms energy: -133.158098 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -543.450615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162247 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.009 local terms energy: -153.808380 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -547.551277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.934406 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.001 local terms energy: -141.887318 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -45.547 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -586.362977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589365 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.042 local terms energy: -157.590483 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -588.828402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.828402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285846 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.279 local terms energy: -155.653895 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -580.955576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210100 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.004 local terms energy: -150.487034 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -591.290137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707435 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.000 local terms energy: -160.527205 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.606 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.261648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313014 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.300 local terms energy: -153.915430 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -579.700489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.846559 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.001 local terms energy: -141.154710 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.004 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: 452 Temperature: 1.200000 Total energy: -553.349167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.819836 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.288 local terms energy: -145.587973 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.425 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -540.445969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.445969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.997991 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.765 local terms energy: -152.667238 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -547.100984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530566 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.016 local terms energy: -145.418280 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -537.060927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.794710 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.002 local terms energy: -134.928469 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -596.878493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075201 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.001 local terms energy: -160.018772 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -592.146140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245653 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -157.955444 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -585.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699853 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.000 local terms energy: -150.060328 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -588.304737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426933 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.000 local terms energy: -160.551760 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -584.361258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.361258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529947 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.007 local terms energy: -156.404257 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -561.387697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.387697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581668 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.001 local terms energy: -147.318249 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -565.737583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810389 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.122 local terms energy: -141.132095 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -554.079196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625113 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.003 local terms energy: -143.772574 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -547.930229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170885 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -148.957 Base-Backbone interact. energy: 0.105 local terms energy: -147.071687 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -46.276 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -541.865311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.865311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.942192 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.000 local terms energy: -141.461710 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -606.504789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784007 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -174.438 Base-Backbone interact. energy: -0.002 local terms energy: -163.433928 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.374 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.328475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546133 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.002 local terms energy: -159.747344 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.270 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -588.398290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577678 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -158.256856 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -590.718922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.067046 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.001 local terms energy: -162.888516 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.787 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -580.547291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909158 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.126 local terms energy: -156.236935 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -547.302898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.302898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631574 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.577 local terms energy: -145.397581 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -557.147689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327723 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.008 local terms energy: -151.887808 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.532 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: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -565.592299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.592299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897938 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.002 local terms energy: -142.592993 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -50.839 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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -555.130471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.333707 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.004 local terms energy: -153.466393 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.441 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: 454 Temperature: 1.350000 Total energy: -536.039954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.039954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.453987 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.001 local terms energy: -133.144036 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -608.779357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.779357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.948305 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.001 local terms energy: -167.687900 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -51.373 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -598.100280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.142513 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.020 local terms energy: -152.533737 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -586.306122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.306122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.351504 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.008 local terms energy: -148.655205 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.590 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -591.680038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.922731 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.163 local terms energy: -162.841101 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.597 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -587.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153805 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.012 local terms energy: -157.002174 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.460 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -535.235356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.235356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.368254 (E_RNA) where: Base-Base interactions energy: -391.398 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.002 local terms energy: -146.968929 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -557.780496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138476 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.029 local terms energy: -143.623180 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -560.749963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.749963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.028027 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.174 local terms energy: -153.339867 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.114 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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -562.857764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.857764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089535 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.006 local terms energy: -149.687854 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -538.643882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.290405 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.098 local terms energy: -138.510829 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -603.233165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588027 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.000 local terms energy: -162.260701 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -594.915622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983309 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.010 local terms energy: -164.240893 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -590.940470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006969 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.001 local terms energy: -166.382734 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -587.677240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753515 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.002 local terms energy: -154.909657 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -580.299942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482315 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.007 local terms energy: -165.472676 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -551.443089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052603 (E_RNA) where: Base-Base interactions energy: -401.582 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.001 local terms energy: -150.470049 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -568.068462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430291 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.002 local terms energy: -158.763771 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.680 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -552.248188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.248188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698238 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.005 local terms energy: -144.519481 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -532.373139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.113712 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.219 local terms energy: -128.873881 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -539.908580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.908580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.984091 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.009 local terms energy: -140.868947 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -609.991129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.991129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080033 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.000 local terms energy: -172.233023 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -600.235353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395624 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -173.446 Base-Backbone interact. energy: 0.128 local terms energy: -158.032624 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -588.827669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.827669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085285 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.002 local terms energy: -159.533465 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -581.432249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.515017 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.002 local terms energy: -154.185390 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.687 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -579.741850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.741850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866261 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.001 local terms energy: -147.518813 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.767 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: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -558.649398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.649398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795144 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.003 local terms energy: -151.961895 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -557.732451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.732451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303662 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -147.368 Base-Backbone interact. energy: 0.770 local terms energy: -151.517514 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -550.605299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136709 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.003 local terms energy: -145.352516 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -548.106617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.106617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723102 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.004 local terms energy: -142.535921 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -544.325318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.325318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.842031 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -158.498 Base-Backbone interact. energy: 0.395 local terms energy: -128.484468 where: bonds (distance) C4'-P energy: -6.762 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -600.952730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.952730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.237207 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.000 local terms energy: -169.150755 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -604.009986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161412 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -166.990092 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.811 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -596.890146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970469 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.003 local terms energy: -160.718139 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -579.826968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088526 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.001 local terms energy: -148.470245 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -572.697593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.697593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088040 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.001 local terms energy: -155.985976 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.534100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065124 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.002 local terms energy: -145.533146 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.390 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -550.293630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468939 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.172 local terms energy: -138.442917 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -563.478436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.959789 (E_RNA) where: Base-Base interactions energy: -416.449 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.035 local terms energy: -147.476134 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -552.466348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850743 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.002 local terms energy: -140.169255 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -533.618473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.618473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.435767 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.003 local terms energy: -129.930468 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -608.702886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.009524 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.002 local terms energy: -166.168519 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -590.839768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.197856 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.002 local terms energy: -154.762222 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.039 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -589.714487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796485 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.001 local terms energy: -157.363610 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -584.327381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652638 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.009 local terms energy: -152.674879 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.387 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -565.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796484 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.006 local terms energy: -148.756326 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -567.154244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583108 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.002 local terms energy: -151.497856 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.079 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -565.115913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.115913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290787 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.042 local terms energy: -142.729805 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -553.720106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048987 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.321 local terms energy: -149.198508 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -49.175 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: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -550.667192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.667192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.908018 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.003 local terms energy: -141.338808 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -551.256869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.256869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734012 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.013 local terms energy: -142.480505 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -601.881337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.047564 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.001 local terms energy: -164.501268 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -51.699 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -592.954759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140200 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.009 local terms energy: -162.360697 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.718 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: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -587.980409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.980409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179681 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.011 local terms energy: -157.921807 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -582.256136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751817 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.005 local terms energy: -160.141954 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -571.993842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082399 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.281 local terms energy: -146.045121 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -564.097057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234345 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.003 local terms energy: -146.798477 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -558.552098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731522 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.002 local terms energy: -144.371059 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -51.276 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -560.846590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.846590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167245 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.000 local terms energy: -140.342814 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -552.464081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.464081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876460 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.002 local terms energy: -151.179789 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -540.611532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.611532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785071 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.005 local terms energy: -129.857128 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -606.347423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.347423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582543 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.000 local terms energy: -158.779997 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.506 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -591.224043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509041 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.010 local terms energy: -162.672184 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.641 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -592.750110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.831913 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.002 local terms energy: -159.680109 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -575.257267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716121 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.007 local terms energy: -147.698147 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -571.212994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.212994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.600044 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.006 local terms energy: -143.826793 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.353 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -576.856063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.856063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039620 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.002 local terms energy: -159.424211 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.857 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -547.262724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.262724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.842627 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -157.371 Base-Backbone interact. energy: 2.086 local terms energy: -149.092963 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -546.652397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814790 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.002 local terms energy: -133.898807 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -559.226562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.226562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.497525 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.002 local terms energy: -138.508740 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -48.696 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -535.018961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.348833 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.213 local terms energy: -133.109878 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -602.360597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.636378 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.002 local terms energy: -168.788564 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -590.915825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020862 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.215 local terms energy: -156.345356 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.024 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: 462 Temperature: 1.000000 Total energy: -586.793736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150197 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.002 local terms energy: -154.084724 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.759 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -584.364763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476776 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.003 local terms energy: -152.067172 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.686 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -569.888040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.888040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004602 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -143.006584 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.655 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -565.855191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.205441 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.246 local terms energy: -144.599515 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -568.792997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105521 (E_RNA) where: Base-Base interactions energy: -411.326 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.631 local terms energy: -157.148906 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.186 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -556.728935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961256 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.032 local terms energy: -140.798222 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.989 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -548.790790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136136 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.042 local terms energy: -148.107376 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -546.564567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.564567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.705011 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.000 local terms energy: -135.647461 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -50.528 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -609.036928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.036928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.265127 (E_RNA) where: Base-Base interactions energy: -442.817 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.240 local terms energy: -166.302461 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -586.978384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146532 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.002 local terms energy: -155.164857 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -45.981 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -579.885949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.885949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986553 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.001 local terms energy: -154.692808 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -585.975103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235092 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.001 local terms energy: -164.629555 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -569.125279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829920 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.004 local terms energy: -151.925292 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.201 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -565.367650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.671344 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.004 local terms energy: -148.323673 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -564.130156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472518 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.001 local terms energy: -150.051464 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.179 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -547.999556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.999556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487555 (E_RNA) where: Base-Base interactions energy: -406.518 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.002 local terms energy: -141.967513 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -48.336 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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -531.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.384013 (E_RNA) where: Base-Base interactions energy: -386.291 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.001 local terms energy: -146.821881 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -554.503893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011007 (E_RNA) where: Base-Base interactions energy: -407.065 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.075 local terms energy: -147.871328 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.867 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -607.787127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.787127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.231564 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.002 local terms energy: -162.410082 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -598.043654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144914 (E_RNA) where: Base-Base interactions energy: -439.531 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.002 local terms energy: -158.612468 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -51.238 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -591.650371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.650371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963163 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.289 local terms energy: -170.296935 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.319 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -586.597985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.598864 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.326 local terms energy: -161.857219 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -573.478415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022940 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.213 local terms energy: -150.924402 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -557.863143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205275 (E_RNA) where: Base-Base interactions energy: -395.092 where: short stacking energy: -145.580 Base-Backbone interact. energy: 0.875 local terms energy: -163.987825 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.447 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -558.425081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913836 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.001 local terms energy: -151.117048 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -50.056 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -546.083590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.083590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.774133 (E_RNA) where: Base-Base interactions energy: -405.134 where: short stacking energy: -150.427 Base-Backbone interact. energy: 0.849 local terms energy: -142.488782 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -46.993 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: 464 Temperature: 1.300000 Total energy: -547.454805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819960 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.001 local terms energy: -130.326546 where: bonds (distance) C4'-P energy: -8.225 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -543.490838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.847898 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.416 local terms energy: -134.725211 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -45.872 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -604.472729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.692534 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.575 local terms energy: -167.577886 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -599.358584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.454739 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.123 local terms energy: -167.292200 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -588.329487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.329487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574241 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.000 local terms energy: -151.390483 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -577.229550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.229550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416345 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.008 local terms energy: -152.476345 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -589.254155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.254155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.591537 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.004 local terms energy: -158.569258 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -568.226881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920680 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.007 local terms energy: -160.967714 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -552.643512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753073 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.026 local terms energy: -151.935381 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.539 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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -554.181453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.181453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557679 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.123 local terms energy: -145.273090 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -539.724894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.724894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.213279 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.004 local terms energy: -134.232756 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -48.963 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -537.318430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.318430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068532 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.011 local terms energy: -132.725000 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -605.669113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.095338 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.001 local terms energy: -165.683952 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.530110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.530110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575830 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.043 local terms energy: -163.951111 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -587.201683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.327148 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.067 local terms energy: -155.016947 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.290 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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -577.797992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.182802 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.016 local terms energy: -156.865219 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -572.196428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.196428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.377451 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.004 local terms energy: -152.402787 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -569.703146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817000 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.002 local terms energy: -149.341228 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -565.996173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210645 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -144.451356 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -556.750839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.438668 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.002 local terms energy: -151.850334 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -545.493783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832367 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.592 local terms energy: -141.498150 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -523.461906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.461906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936505 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -151.739 Base-Backbone interact. energy: 0.261 local terms energy: -135.562023 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -45.601 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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -608.545654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.545654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733616 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.003 local terms energy: -170.352516 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -598.861341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.861341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480230 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.007 local terms energy: -161.440715 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -47.390 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -600.194003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.194003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354471 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.144289 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -574.486691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619752 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.281 local terms energy: -150.132088 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -580.743078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353739 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.002 local terms energy: -153.956648 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -561.023490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.023490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204740 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.044 local terms energy: -150.125576 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -564.589071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.589071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911837 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -150.025396 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.851 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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -552.153550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.738444 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.004 local terms energy: -136.822021 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -548.035966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.035966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292011 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.299 local terms energy: -142.241936 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -47.859 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -533.688676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.688676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179919 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.001 local terms energy: -137.487266 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.491 (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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -604.288719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.474253 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -162.897617 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -51.277 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -611.427959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.427959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842475 (E_RNA) where: Base-Base interactions energy: -450.222 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.001 local terms energy: -161.619410 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -580.934207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064149 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.011 local terms energy: -151.920503 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -588.656579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980292 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.000 local terms energy: -164.233967 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -575.714977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900946 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.001 local terms energy: -162.857911 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.995 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -564.463968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804814 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.252 local terms energy: -158.026762 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -576.640489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029936 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -147.540113 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.927 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -566.532527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765445 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.290 local terms energy: -150.786009 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -46.893 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -549.365442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531226 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.004 local terms energy: -133.388644 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -545.797886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.797886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270412 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.243 local terms energy: -145.621870 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -597.760917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.023794 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.002 local terms energy: -160.795959 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -606.836546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.249745 (E_RNA) where: Base-Base interactions energy: -441.569 where: short stacking energy: -177.380 Base-Backbone interact. energy: -0.000 local terms energy: -165.680507 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -588.222440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.023714 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -158.552221 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.944 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: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -578.616593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920373 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.003 local terms energy: -159.264092 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.640 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: 469 Temperature: 1.100000 Total energy: -577.461360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.461360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941811 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.000 local terms energy: -154.880827 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -555.994254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060333 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.578 local terms energy: -142.610316 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.342 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: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -556.531397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.096121 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.294 local terms energy: -142.259682 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -552.764694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044588 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.002 local terms energy: -140.780711 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -556.871099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.871099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.201594 (E_RNA) where: Base-Base interactions energy: -414.495 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -142.930833 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -541.661140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.661140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.029197 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.125 local terms energy: -140.011258 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -46.488 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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -607.103757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.274667 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.122 local terms energy: -169.994780 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -606.599211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.378657 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.007 local terms energy: -166.200383 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.842 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -588.681393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.818399 (E_RNA) where: Base-Base interactions energy: -432.580 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.003 local terms energy: -156.235366 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -594.723465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.243602 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.011 local terms energy: -164.219465 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -578.308484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.825063 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -158.969225 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -565.374353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841625 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.001 local terms energy: -141.030195 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -555.789532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215959 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.056 local terms energy: -155.232136 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -549.416485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.567520 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.009 local terms energy: -140.546923 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -50.364 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -553.528947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.921815 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.039 local terms energy: -140.510567 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.206 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: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -532.349020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.349020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949614 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.001 local terms energy: -142.732549 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -607.223921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.223921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493748 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.000 local terms energy: -171.381939 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.583 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -589.428419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.456665 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.280 local terms energy: -156.719975 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -596.131970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478687 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.010 local terms energy: -167.261657 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -571.709858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026757 (E_RNA) where: Base-Base interactions energy: -419.866 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.008 local terms energy: -152.153018 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -46.707 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -586.137994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467751 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.043 local terms energy: -163.865142 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -574.861787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976217 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.124 local terms energy: -150.588801 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -567.192603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656008 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.002 local terms energy: -140.884743 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -556.741342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099579 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -157.027 Base-Backbone interact. energy: 0.715 local terms energy: -147.767259 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -540.440610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.582323 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.006 local terms energy: -134.439934 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -49.177 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -547.527008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100927 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.003 local terms energy: -143.549259 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.222 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -604.292202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577459 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.002 local terms energy: -164.895608 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -592.445277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.641051 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.004 local terms energy: -158.559623 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -51.370 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: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -584.528720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.528720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698273 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.001 local terms energy: -159.394206 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -591.614785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.614785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667027 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.001 local terms energy: -165.317809 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -583.076105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322626 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.002 local terms energy: -159.377329 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -577.688032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.931191 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.289 local terms energy: -151.938450 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -48.971 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: 472 Temperature: 1.200000 Total energy: -569.174127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324004 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.239 local terms energy: -153.390328 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.090 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -543.009654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.009654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290914 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.282 local terms energy: -136.912416 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -541.899397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143817 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.001 local terms energy: -134.326274 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -535.241614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723115 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.005 local terms energy: -125.917667 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -609.612107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.940570 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.004 local terms energy: -169.308566 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -53.424 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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -594.957218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085466 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.122 local terms energy: -162.619896 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.908 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -589.431956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.431956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815275 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.280 local terms energy: -156.381496 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -584.323659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919343 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -166.923 Base-Backbone interact. energy: 0.881 local terms energy: -164.851978 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.502 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: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -585.570031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586954 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.005 local terms energy: -158.399911 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -568.950526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.950526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203480 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.007 local terms energy: -149.817917 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -44.502 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: 473 Temperature: 1.200000 Total energy: -558.101511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644576 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.002 local terms energy: -152.337474 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -552.658928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.658928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882734 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.012 local terms energy: -139.083815 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -47.764 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -547.776600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172286 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.005 local terms energy: -142.142980 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -545.119672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631306 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.074 local terms energy: -128.993864 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.466877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.466877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627239 (E_RNA) where: Base-Base interactions energy: -448.679 where: short stacking energy: -179.663 Base-Backbone interact. energy: -0.168 local terms energy: -156.780156 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -602.918694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.918694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329261 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.000 local terms energy: -170.629264 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -590.224380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290771 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.001 local terms energy: -160.941633 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.818 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -580.631997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820063 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.004 local terms energy: -153.045261 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -47.001 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: 474 Temperature: 1.100000 Total energy: -585.648842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871768 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.001 local terms energy: -158.407938 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -564.382107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.382107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845936 (E_RNA) where: Base-Base interactions energy: -409.966 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.042 local terms energy: -154.838100 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -565.079430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477039 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.003 local terms energy: -147.164570 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -553.867197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.867197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447313 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.001 local terms energy: -146.251988 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -555.800755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.800755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.129114 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.093 local terms energy: -152.123410 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -533.078323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.763991 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.032 local terms energy: -138.854232 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) out arg RESULTS//1/H8-a490e508_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -601.973476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216792 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.002 local terms energy: -159.424238 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.781 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -600.732211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993021 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.000 local terms energy: -159.540074 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -595.462689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588601 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.006 local terms energy: -152.323157 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.799 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: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -592.090249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303142 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.041 local terms energy: -164.276047 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -578.423196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721961 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.001 local terms energy: -157.212277 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.266 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: 475 Temperature: 1.150000 Total energy: -566.601157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.601157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831876 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -161.802 Base-Backbone interact. energy: 1.759 local terms energy: -152.262130 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -553.651219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904678 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.075 local terms energy: -148.571811 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -45.502 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -550.192081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633448 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.001 local terms energy: -139.337655 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -44.908 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -558.093297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753695 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.024 local terms energy: -152.906283 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.341 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -530.617955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.617955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.844234 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.003 local terms energy: -121.721592 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -44.302 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.705296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.705296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.795339 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.163 local terms energy: -171.162671 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -598.195654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.619734 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.001 local terms energy: -168.016671 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -586.933719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122104 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.291 local terms energy: -154.765836 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.102 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: 476 Temperature: 1.050000 Total energy: -581.725752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846017 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.001 local terms energy: -160.801824 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -584.062748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259603 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.587 local terms energy: -161.491586 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -563.002474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.002474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.396777 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.004 local terms energy: -151.421912 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -563.324216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437130 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.012 local terms energy: -147.604258 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 1.113 (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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -547.027629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.027629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556657 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.042 local terms energy: -150.658023 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.214 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -541.881468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799664 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.029 local terms energy: -144.140417 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -545.701734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.701734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001570 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -157.773 Base-Backbone interact. energy: 0.403 local terms energy: -137.859159 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.866 (S_LIMSPR_RNA)